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[ CAS No. 1820-80-0 ] {[proInfo.proName]}

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Chemical Structure| 1820-80-0
Chemical Structure| 1820-80-0
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Product Details of [ 1820-80-0 ]

CAS No. :1820-80-0 MDL No. :MFCD00005236
Formula : C3H5N3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :JVVRJMXHNUAPHW-UHFFFAOYSA-N
M.W : 83.09 Pubchem ID :74561
Synonyms :

Calculated chemistry of [ 1820-80-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 6
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 2.0
Molar Refractivity : 22.99
TPSA : 54.7 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.9 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.2
Log Po/w (XLOGP3) : -0.13
Log Po/w (WLOGP) : 0.0
Log Po/w (MLOGP) : -0.72
Log Po/w (SILICOS-IT) : 0.56
Consensus Log Po/w : -0.02

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.89
Solubility : 10.7 mg/ml ; 0.129 mol/l
Class : Very soluble
Log S (Ali) : -0.56
Solubility : 22.6 mg/ml ; 0.272 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.76
Solubility : 14.3 mg/ml ; 0.173 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.17

Safety of [ 1820-80-0 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:3263
Hazard Statements:H302-H314-H317 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 1820-80-0 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 1820-80-0 ]

[ 1820-80-0 ] Synthesis Path-Downstream   1~14

  • 1
  • [ 1820-80-0 ]
  • [ 4522-35-4 ]
YieldReaction ConditionsOperation in experiment
Example 4N-(4-[l-(l-methyl-lH-pyrazol-3-yl)-lH-indol-5-yl]oxy}rhoyrintauidin-2-yl)benzene-l,3-diamine (Compound 75)Scheme 4Step 1: 3-iodo-lH-pyrazole.To a stirred suspension of lH-pyrazol-3-amine (1.0 g, 12 mMol) in concentrated HCl (16 mL) was added a solution of sodium nitrite (1.7 g, 24 mMol) in water (3.0 mL) over 5 minutes at 00C. To the resulting orange reaction mixture was added a solution of KI (5.0 g, 30 mMol) in water (7.0 mL) over 10 minutes, resulting in nitrogen evolution. The reaction mixture was stirred for 5 minutes, upon which nitrogen evolution ceased. TetaF (25 mL) was added, followed by water (25 mL). The aqueous mixture was extracted with Et2O (3 x 30 mL) and the combined organic extracts were washed with Na2S2O3 (2 x 30 mL), dried over magnesium sulfate, filtered and concentrated to afford the title compound. LRMS (ESI) calculated for C3H3IN2 [M+HJ+, 194.9; found 194.9.
With hydrogenchloride; potassium iodide; sodium nitrite; In water; at 0 - 28℃; for 2.75h; To a stirred suspension of 118 (2.00g, 24.O7mmol) in concentrated HC1 (32mL) was added a solution ofNaNO2 (3.32g. 48.i4mmoi) in water (5mL) over 5 minutes at 0C. To the resulting orange reaction mixture was added a solution of KI (9.99g, 60 iSmmol) in water (l0mL) over 10 minutes. The reaction mixture was stirred at 0C for 30 minutes and then kept at 28C for another 2 hours, TLC showed the reaction was complete, then, solvent THF (3OmL) was added,followed by water (3OmL). The aqueous mixture was extracted with EtOAc (3 x8OmL) and the combined organic extracts were washed with Na2S2O3 (2 x4OmL), dried over Na2SO4, filtered and concentrated in vacuum to afford product 180 (200 g, crude), the crude product was used directly for the next step without purification.LCMS: m/z, i94.9M+H)??.
  • 2
  • [ 58421-80-0 ]
  • [ 1820-80-0 ]
  • [ 1206694-12-3 ]
  • [ 1206694-11-2 ]
  • 3
  • [ 58421-80-0 ]
  • [ 1820-80-0 ]
  • [ 1206694-30-5 ]
  • 4
  • [ 591-50-4 ]
  • [ 1820-80-0 ]
  • [ 1128-56-9 ]
YieldReaction ConditionsOperation in experiment
80% With caesium carbonate; copper(ll) bromide; In N,N-dimethyl-formamide; at 190℃; for 0.333333h;Microwave irradiation; Sealed tube; 1 -phenyl- 1 H -pyrazol-3-amine 3-Amino-pyrazole (1 .0 g, 12.03 mmol), Cs2CO3 (3.92 g, 12.03 mmol), iodobenzene (3.68 g, 18.05 mmol), CuBr2 (0.268 g, 0.1 mmol), and DMF (4 ml_) were added to a 10-mL microwave vial. The vial was sealed and heated to 190 C for 20 min (monitored by TLC). After cooling, the reaction mixture was diluted with saturated aqueous ammonium chloride and extracted with ethyl acetate (50 imL x 3). The organic layers were dried over anhydrous magnesium sulfate, filtered, and concentrated in vacuo. The crude product was purified by flash column chromatography, eluting with 0-40% ethyl acetate and petroleum benzine, afforded the desired product, 1 -phenyl-1 -/-pyrazol-3-amine, as a brown solid (1 .53 g, 80%).
  • 5
  • [ 1820-80-0 ]
  • [ 34461-00-2 ]
  • [ 63572-73-6 ]
YieldReaction ConditionsOperation in experiment
33% With hydrogenchloride; zinc(II) chloride; In ethanol; for 1h;Reflux; 1H-pyrazol-3-amine (427 mg, 5.139 mmol) was dissolved in ethanol (10 mL) and 12M HCl (0.5 mL) was added to the stirred solution, followed by granulated zinc chloride (300 mg). The mixture was heated to reflux, and to the mixture was added a solution of 5.139 mmol of the source of the appropriate 1,3-dicarbonyl compound (sodium 2-nitro-1,3-dioxopropan-2-ide) in ethanol (5 mL). After 1 h the reaction mixture was poured into ice-cold water (15 mL), the resultant solution was made alkaline with concentrated aqueous ammonia, and the product was isolated by trichloromethane extraction. The product 5-nitro-1H-pyrazolo[3,4-b]pyridine (279 mg, 33 %) (A) was isolated and purified by column chromatography.
  • 6
  • [ 1820-80-0 ]
  • [ 34461-00-2 ]
  • [ 63572-73-6 ]
YieldReaction ConditionsOperation in experiment
33% 1H-pyrazol-3-amine (427 mg, 5.139 mmol) was dissolved in ethanol (10 mL) and 12M HCl (0.5 mL) was added to the stirred solution, followed by granulated zinc chloride (300 mg). The mixture was heated to reflux, and to the mixture was added a solution of 5.139 mmol of the source of the appropriate 1,3-dicarbonyl compound (sodium 2-nitro-1,3-dioxopropan-2-ide) in ethanol (5 mL). After 1 h the reaction mixture was poured into ice-cold water (15 mL), the resultant solution was made alkaline with concentrated aqueous ammonia, and the product was isolated by trichloromethane extraction. The product 5-nitro-1H-pyrazolo[3,4-b]pyridine (279 mg, 33%) ( A) was isolated and purified by column chromatography.
27% In water; at 90℃; for 16h; To a solution of sodium nitromalonaldehyde monohydrate(1.23 g, 7.81 mmol) in water was added 1H-pyrazol-3-amine(0.84 g, 7.43 mmol). The mixture was stirred at 90 C for 16 h andthen cooled to room temperature. The reaction solution wasadjusted to pH 5 and extracted by ethyl acetate (200 mL). Theorganic layer was dried over Na2SO4 and evaporated. The residuewas purified by silica gel chromatography (1% MeOH in dichloromethane)to give 5-nitro-1H-pyrazolo [4,3-b]pyridine as a whitesolid (118 mg, 27%). Rf: 0.23 (DCM/MeOH, 100/1, v/v). Mp:206-208 C. 1H NMR (DMSO-d6, 400 MHz) d 14.40 (s, 1H), 9.35 (d,J 2.5 Hz, 1H), 9.21 (d, J 2.5 Hz, 1H), 8.46 (s, 1H). MS (ESI) m/z:162.8 [MH]-.
  • 7
  • [ 7089-68-1 ]
  • [ 1820-80-0 ]
  • 2-(3-amine-pyrazol-1H-yl)-1,10-phenanthroline [ No CAS ]
  • 8
  • [ 3528-17-4 ]
  • [ 1820-80-0 ]
  • [ 123-11-5 ]
  • [ 1617497-48-9 ]
YieldReaction ConditionsOperation in experiment
65% General procedure: A stirring solution of ketone (1, 1.0 mmol), aldehyde (2, 1.0 mmol) and KOtBu (2.1 mmol) in anhydrous ethanol (5 mL) was refluxed for an hour. Then aminopyrazole (3, 1.0 mmol) was added to the reaction mixture and the reaction mixture was refluxed for another two hours. The residue obtained after removal of the solvent was extracted with ethyl acetate, washed with water, brine and dried over anhydrous sodium sulphate. The crude product obtained after removal of the solvent was purified by silica gel column chromatography using ethyl acetate/hexane as the eluent to obtain pure product 4.
  • 9
  • [ 591-50-4 ]
  • [ 1820-80-0 ]
  • [ 826-85-7 ]
  • [ 1128-56-9 ]
  • 10
  • [ 1820-80-0 ]
  • [ 851386-34-0 ]
  • [ 67-68-5 ]
  • 1-(3-fluoro-4-iodopyridin-2-yl)-1H-pyrazole-3-amine [ No CAS ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate; In methanol; water; ethyl acetate; Step 1: 1-(3-Fluoro-4-iodopyridin-2-yl)-1H-pyrazole-3-amine (via A-1) A mixture of 3-aminopyrazole (0.50 g), <strong>[851386-34-0]2,3-difluoro-4-iodopyridine</strong> (1.45 g), potassium carbonate (3.3 g) and 10 ml anhydrous dimethyl sulphoxide was stirred at 85° C. for 48 hours. For work-up, 100 ml of water were added at room temperature and the mixture was extracted with ethyl acetate. The organic phase was dried with magnesium sulphate and then concentrated completely and chromatographed on silica gel using an ethyl acetate/methanol gradient. This gave 705 mg of the title compound. HPLC-MS: log P=1.38; mass (m/z): 304.9 (M+H)+; 1H-NMR (DMSO-D6) 5.91 (m, 1H), 7.62 (m, 1H), 7.85 (m, 1H), 8.08 (m, 1H).
  • 11
  • [ 1820-80-0 ]
  • [ 103962-05-6 ]
  • C10H8F3N3O [ No CAS ]
YieldReaction ConditionsOperation in experiment
17.08% With caesium carbonate; copper(l) chloride; In N,N-dimethyl-formamide; at 130℃; for 0.5h;Microwave irradiation; To a solution of uSc g, 24O7mmol), CuCI (0238g. 24O7mmoi) and Cs2C03 (8.63g. 26.Smmoi) in 5mL of DMF was added 224(6.93g, 24.O7mmoi) and the resulting mixture was heated at130 C via MW irradiation for 30 minutes. The mixture was cooled to room temperature, and diluted with EA, washed with [120 (20 mLx3). The combined organic layer was washed with saturated NaCI and dried over Na2SO4, filtered, and concentrated in vacuo. The residue was purified by column chromatography on silica gel to afford 230(lg, yield: 17.08%).
  • 12
  • [ 1820-80-0 ]
  • [ 35344-95-7 ]
  • bis(3-aminopyrazol-4-yl)-pyrazol-4-yl-methane [ No CAS ]
  • 13
  • [ 1820-80-0 ]
  • [ 22282-75-3 ]
  • 1-(3-fluoropyridin-4-yl)-1H-pyrazol-3-amine [ No CAS ]
YieldReaction ConditionsOperation in experiment
48% With caesium carbonate; copper(I) bromide; In 1-methyl-pyrrolidin-2-one; at 120℃; for 18h;Inert atmosphere; Sealed tube; [289] 1H-pyrazol-3-amine (500 mg, 6.02 mmol), <strong>[22282-75-3]3-fluoro-4-iodo-pyridine</strong> (1.5 g, 6.73 mmol), copper (I) bromide (100 mg, 0.70 mmol), and cesium carbonate (3.0 g, 9.21 mmol) were combined and suspended in NMP (7.0 mL). The resultant mixture was heated in a sealed vessel at 120°C under an atmosphere of nitrogen for 18 h. The reaction mixture was partitioned into 1:1 ethyl acetate/water. The layers were separated, and the aqueous further extracted with ethyl acetate (2 x 20 mL). The combined organics were dried (Na2SO4), filtered, and concentrated. The crude residue was purified by reverse phase chromatography (ISCO C18 Aq 150g column; linear gradient of 10- 50percent acetonitrile in water with TFA modifier). Pure fractions were washed with saturated sodium bicarbonate and extracted with dichloromethane. The combined organic extracts were dried (Na2SO4), filtered, and concentrated to provide a yellow solid. The solid was further purified by trituration with warm ethyl acetate/heptane to provide 1-(3-fluoropyridin-4-yl)-1H-pyrazol-3-amine (431 mg; 48percent yield) as a yellow powder. 1H NMR (300 MHz, DMSO-d6) delta 8.70 (d, J = 5.1Hz, 1H), 8.42 (d, J = 5.6 Hz, 1H), 8.07 (t, J = 2.5 Hz, 1H), 7.82 (dd, J = 7.5, 5.6 Hz, 1H), 6.00 (d, J = 2.8 Hz, 1H), 5.44 (s, 2H) ppm. ESI-MS m/z calc. 178.07, found 179.00 (M+1).
  • 14
  • [ 21577-50-4 ]
  • [ 1820-80-0 ]
  • [ 63572-73-6 ]
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