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[ CAS No. 154258-82-9 ] {[proInfo.proName]}

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Chemical Structure| 154258-82-9
Chemical Structure| 154258-82-9
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Product Details of [ 154258-82-9 ]

CAS No. :154258-82-9 MDL No. :MFCD00665857
Formula : C9H7FN2 Boiling Point : -
Linear Structure Formula :- InChI Key :STTNBHIFTZEPSH-UHFFFAOYSA-N
M.W : 162.16 Pubchem ID :688691
Synonyms :

Calculated chemistry of [ 154258-82-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.98
TPSA : 28.68 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.88 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.36
Log Po/w (XLOGP3) : 1.98
Log Po/w (WLOGP) : 2.64
Log Po/w (MLOGP) : 1.88
Log Po/w (SILICOS-IT) : 3.0
Consensus Log Po/w : 2.17

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.71
Solubility : 0.32 mg/ml ; 0.00197 mol/l
Class : Soluble
Log S (Ali) : -2.21
Solubility : 1.0 mg/ml ; 0.00619 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.02
Solubility : 0.0155 mg/ml ; 0.0000953 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.66

Safety of [ 154258-82-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 154258-82-9 ]

* 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 [ 154258-82-9 ]

[ 154258-82-9 ] Synthesis Path-Downstream   1~18

  • 1
  • [ 1192-62-7 ]
  • [ 403-42-9 ]
  • [ 154258-82-9 ]
  • 2
  • [ 154258-82-9 ]
  • C27H18BF3N6(1-)*K(1+) [ No CAS ]
  • 3
  • [ 403-42-9 ]
  • [ 4637-24-5 ]
  • [ 154258-82-9 ]
YieldReaction ConditionsOperation in experiment
Production Example 1 3-(4-Fluerophenyl)-1H-pyrazole 25 g 4'-fluoroacetophenone and 24 g N,N-dimethylformamide dimethyl acetal were heated for 6 hours under reflux, concentrated and evaporated into dryness to give 34.3 g of a reddish brown solid.. The product was dissolved in 150 ML ethanol, and 9.9 ML hydrazine monohydrate was added thereto and heated at 70C for 2 hours.. The reaction solution was poured into water, extracted with ethyl acetate and dried over magnesium sulfate, and the solvent was evaporated.. The product was recrystallized from ethyl acetate and hexane to give 24.5 g pale yellow crystals.1H-NMR (CDCl3) delta: 6.57(d, J=2. 4Hz, 1H), 7.05-7.12(m, 2H), 7.60(d, J=2. 4Hz, 1H), 7.70-7.76(m, 2H)
  • 4
  • [ 154258-82-9 ]
  • [ 474706-36-0 ]
YieldReaction ConditionsOperation in experiment
99% With N-Bromosuccinimide; In N,N-dimethyl-formamide; at 20℃; for 1h; To a solution of 3-(4-fluorophenyl)-lH-pyrazole (10 g, 61.7 mmol) in DMF (50 ml) was added NBS (11 g, 61.7 mmol). The reaction mixture was stirred at rt for lh, quenched with water, extracted with EtOAc. The organic layer was washed with brine, dried over anhydrous sodium sulfate, filtered, and concentrated under reduced pressure to give the crude product Intermediate 2A (14.47 g, 99%) as a white solid. MS(ES): m/z= 240.89/242.89 [M+H]+. HPLC Ret time (Method B): 3.56 min. NMR (400MHz, chloroform-d) delta 7.86 - 7.74 (m, 2H), 7.66 (s, 1H), 7.20 - 7.1 1 (m, 2H).
Production Example 8 4-Bromo-<strong>[154258-82-9]3-(4-fluorophenyl)-1H-pyrazole</strong> 24 g <strong>[154258-82-9]3-(4-fluorophenyl)pyrazole</strong> was dissolved in 150 ML N,N-dimethylformamide, then 28 g N-bromosuccinimide was added thereto little by little, and the mixture was stirred for 2 hours.. An aqueous sodium thiosulfate solution and an aqueous sodium dicarbonate solution were added thereto and stirred for 1 hour, and the formed solid was collected by filtration.. The product was dissolved in ethyl acetate, dried over magnesium sulfate, and then purified by silica gel column chromatography (ethyl acetate).. The resulting solid was crystallized from diethyl ether/hexane, to give 33.6 g colorless crystals.1H-NMR (CDCl3) delta: 7.10-7.17(m, 2H), 7.62(d, J=2.4Hz, 1H), 7.73-7.79(m, 2H)
  • 5
  • [ 922-67-8 ]
  • [ 154258-82-9 ]
  • C13H11FN2O2 [ No CAS ]
  • C13H11FN2O2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
at 90℃; for 15h; EXAMPLE 18; The parafluorophenyl pyrazole (200 g) and propargylate ( 1 g) were mixed and heated to 90 0C for 15 h, dried in vacuo to obtain a crude mixture of products, which were hydrogenated in MeOH/Pd/C at RT for 16 h to obtain the saturated ester intermediate after filtration and removal of solvent in vacuo. Then KHMDS (2 eq, 0.5 M7 8.54 mL) was added to this ester (530 mg ) in THF (20 mL) at -780C and stirred for 30 min. Trisylazide (2 eq, 1.32Ig) in THF (10 mL) was added. The mixture was allowed to stir at -78 0C for 10 min followed by addition of acetic acid (2 eq, 0.244 mL). The solution was warmed to RT overnight, and CH2CI2 was added, and then washed with NaHCtheta3, followed by water. The product was purified by Biotage (25S) hexane/AcOEt 10-20% to obtain the azidoester as a colorless oil. This oil was dissolved in MeOH and Pd/C was added under N2, followed by a balloon hydrogenation for 16 h to obtain the alpha-amino-methyl ester. This intermediate (260 mg) was dissolved in 7 N NHbeta/MeOH (8 mL) and heated to 52 0C for 5 h, and the solvent removed in vacuo to obtain the amino carboxamide. This intermediate was elaborated into Example 18 under similar reaction conditions described above. 1H NMR, CD3OD delta 8.44 (d, IH), 8.07 (dd, IH), 7.75(dd, 2H), 7.66 (dd, IH), 7.57 (t, IH), 7.21 (t, IH), 7.07 (t7 2H), 6.59 (d, IH), 4.80 (m, 2H), 4.69 (t, IH); LCMS m/z 369 (M+H).
  • 6
  • [ 105-36-2 ]
  • [ 154258-82-9 ]
  • [ 945906-38-7 ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate; In toluene; for 6h;Heating / reflux; Preparation of ethyl 3-f4-fluorophenyl>lH-pyrazole-l-acetateA mixture of 3-(4-fluorophenyl)-li?-pyrazole (1.0 g, 6.2 mmol), ethyl bromoacetate (1.38 mL, 12.4 mmol), and potassium carbonate (1.71 g, 12.4 mmol) in 6.5 mL toluene was heated to reflux for 6 hours under nitrogen. The reaction mixture was cooled to room temperature and partitioned between water and ethyl acetate. The organic extracts were dried and concentrated. The residue was purified by chromatography on silica gel using hexanes/ethyl acetate as eluent to give 1.31 g of the title compound as a yellow oil. 1H NMR (CDCl3): delta 1.29 (t, 3H), 4.24 (q, 2H), 4.94 (s, 2H), 6.57 (d, IH), 7.07 (m, 2H), 7.49 (d, 2H), 7.77 (m, 2H).
  • 7
  • [ 154258-82-9 ]
  • [ 74-88-4 ]
  • [ 863605-35-0 ]
YieldReaction ConditionsOperation in experiment
29% 3-(4-Fluorophenyl)-1-methyl-1H-pyrazole; Treat a solution of <strong>[154258-82-9]3-(4-fluorophenyl)pyrazole</strong> (7. 17 g, 44. 2 mmol) in dry DMF (60 mL) with NaH (2. 2 g, 92. 8 mmol) at 0 C for 15 min. Add iodomethane (3. 3 mL, 53. 04 mmol) and slowly warm to RT. Quench the reaction mixture with methanol (5 mL) and dilute with water (100 mL). Extract with EtOAc (3 x 70 mL), dry (MgS04) and concentrate and purify (Biotage system elueting with dichloromethane : methanol 50 : 1) to give desired compound as a white solid (2. 3 g, 29% yield). MS (ESi+) : 177 (M+H) +.
  • 8
  • [ 2969-81-5 ]
  • [ 154258-82-9 ]
  • [ 1229953-22-3 ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate; In N,N-dimethyl-formamide; at 20 - 100℃; Step 1 / ethyl 4-[3-(4-fluorophenyl)pyrazol-1 -yl]butanoatePrepared from commercial <strong>[154258-82-9]3-(4-fluorophenyl)pyrazole</strong> [154258-82-9] and used without purification. MS (ESI+) : m/z = 277 [M+H]+ Step 1 : alkylationTo a solution of the starting material (1 eq) in N,N-dimethylformamide (1.7 ml_ / mmol) were added anhydrous potassium carbonate (1.5eq) and ethyl 4-bromobutyrate (1.2eq). The mixture was stirred at room temperature overnight, then 3 to 6 hours at 100<?. After cooling, water was added and the resulting mixture was extracted 3 times with ethyl acetate, the organic layers were combined, dried on anhydrous MgSO4, filtered and concentrated in vacuum to afford the title compound which was used without purification.
  • 9
  • [ 6959-47-3 ]
  • [ 154258-82-9 ]
  • [ 1240360-27-3 ]
  • 10
  • [ 154258-82-9 ]
  • [ 411235-57-9 ]
  • [ 1286230-88-3 ]
YieldReaction ConditionsOperation in experiment
40% With pyridine; triethylamine; In tetrahydrofuran; for 18h;Reflux; 1-Cyclopropyl-<strong>[154258-82-9]3-(4-fluorophenyl)-1H-pyrazole</strong> [XX-1]; A mixture of 10 g of <strong>[154258-82-9]3-(4-fluorophenyl)-1H-pyrazole</strong> (62 mmol), 10.59 g of cyclopropylboronic acid (123 mmol), 44 mL triethylamine (308 mmol) and 40 mL pyridine (493 mmol) in dry THF is heated under reflux for 18 hrs. Next the reaction mixture is cooled, filtered over Celite and concentrated. The residue is taken up in ethyl acetate, washed with Na2CO3 solution, dried and evaporated under vacuum. The crude product is chromatographed over silica gel and 5 g (40%) of 1-cyclopropyl-<strong>[154258-82-9]3-(4-fluorophenyl)-1H-pyrazole</strong> are obtained.MS (ESI): 203.0 ([M+H]+)1H-NMR (400MHz, CDCl3) delta=7.76-7.73 (m, 2H) 7.435 (d, J=2.04 Hz, 1H), 7.05 (t, J=8.6 Hz, 2H), 6.44 (s, 1H), 3.64-3.58 (m, 1H), 1.24-1.14 (m, 2H), 1.06-1.01 (m, 2H) ppm
39.5% With pyridine; dmap; copper diacetate; In 1,4-dioxane; at 100℃; Intermediate 3 A was prepared according to the procedures described in Org. Lett., 1653-1655 (2008). To a solution of 3-(4-fluorophenyl)-lH-pyrazole (6.5 g, 40.1 mmol) in dioxane (80 mL) were added cyclopropylboronic acid (7.26 g, 85 mmol), DMAP (14.7 g, 120 mmol), diacetoxycopper (7.28 g, 40.1 mmol), and pyridine 3.24 mL, 40.1 mmol). The reaction mixture was heated at 100 C overnight. The reaction mixture was cooled to rt, quenched with water, and extracted with EtOAt. The combined organic layer was washed with brine, dried over anhydrous sodium sulfate, filtered, and concentrated under reduced pressure. The crude product was purified by BIOTAGE (90g Thomson, 0-40% EtOAc/hex) to give Intermediate 3 A (3.2 g, 39.5%) as a tan oil. MS(ES): m/z= 203.13 [M+H]+. HPLC Ret time (Method B): 3.52 min. XH NMR (400MHz, chloroform-d) delta 7.84 - 7.72 (m, 2H), 7.13 - 7.01 (m, 2H), 6.46 (d, J=2.3 Hz, 1H), 3.63 (dt, J=7.2, 3.5 Hz, 1H), 1.21 - 1.11 (m, 2H), 1.11 - 0.90 (m, 2H).
  • 11
  • [ 74929-22-9 ]
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  • 12
  • [ 352-34-1 ]
  • [ 154258-82-9 ]
  • 13
  • [ 853058-46-5 ]
  • [ 154258-82-9 ]
  • 1-(4-benzoylpiperazin-1-yl)-2-(4-(3-(4-fluorophenyl)-1H-pyrazol-1-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl)ethane-1,2-dione [ No CAS ]
  • 14
  • nickel(II) perchlorate hexahydrate [ No CAS ]
  • [ 154258-82-9 ]
  • hexakis[μ2-3-(4-fluorophenyl)pyrazolato]trinickel(II) [ No CAS ]
  • 15
  • [ 75175-77-8 ]
  • [ 154258-82-9 ]
  • 16
  • [ 25109-08-4 ]
  • [ 154258-82-9 ]
  • [ 1587712-74-0 ]
  • 17
  • [ 141071-82-1 ]
  • [ 154258-82-9 ]
  • [ 1587712-75-1 ]
  • 18
  • [ 154258-82-9 ]
  • [ 863605-34-9 ]
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