96145-98-1|2-Phenyl-5-trifluoromethyl-2H-pyrazol-3-ol| Ambeed

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Quality Control of [ 96145-98-1 ] Purity: 95% SDS Specification

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Product Details of [ 96145-98-1 ]

CAS No. :	96145-98-1
Formula :	C₁₀H₇F₃N₂O
M.W :	228.17
SMILES Code :	C1(=CC=CC=C1)[N]2C(=CC(=N2)C(F)(F)F)O
MDL No. :	MFCD03714773
InChI Key :	PSQCMVQGPMFFCX-UHFFFAOYSA-N
Pubchem ID :	892717

Safety of [ 96145-98-1 ]

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H315-H319-H335
Precautionary Statements:	P261-P305+P351+P338

Computational Chemistry of [ 96145-98-1 ] Show Less

Physicochemical Properties

Num. heavy atoms	16
Num. arom. heavy atoms	11
Fraction Csp3	0.1
Num. rotatable bonds	2
Num. H-bond acceptors	5.0
Num. H-bond donors	1.0
Molar Refractivity	50.59
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	38.05 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	1.74
Log P_o/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry	2.79
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	3.75
Log P_o/w (MLOGP)? MLOGP: Topological method implemented from Moriguchi I. et al. 1992 Chem. Pharm. Bull. Moriguchi I. et al. 1994 Chem. Pharm. Bull. Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.	2.53
Log P_o/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	1.98
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	2.56

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-3.39
Solubility	0.0931 mg/ml ; 0.000408 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble
Log S (Ali)? Ali: Topological method implemented from Ali J. et al. 2012 J. Chem. Inf. Model.	-3.25
Solubility	0.13 mg/ml ; 0.000568 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	-3.25
Solubility	0.129 mg/ml ; 0.000568 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble

Pharmacokinetics

GI absorption? Gatrointestinal absorption: according to the white of the BOILED-Egg	High
BBB permeant? BBB permeation: according to the yolk of the BOILED-Egg	Yes
P-gp substrate? P-glycoprotein substrate: SVM model built on 1033 molecules (training set) and tested on 415 molecules (test set) 10-fold CV: ACC=0.72 / AUC=0.77 External: ACC=0.88 / AUC=0.94	No
CYP1A2 inhibitor? Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.83 / AUC=0.90 External: ACC=0.84 / AUC=0.91	No
CYP2C19 inhibitor? Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.80 / AUC=0.86 External: ACC=0.80 / AUC=0.87	No
CYP2C9 inhibitor? Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set) and tested on 2075 molecules (test set) 10-fold CV: ACC=0.78 / AUC=0.85 External: ACC=0.71 / AUC=0.81	No
CYP2D6 inhibitor? Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set) and tested on 1068 molecules (test set) 10-fold CV: ACC=0.79 / AUC=0.85 External: ACC=0.81 / AUC=0.87	No
CYP3A4 inhibitor? Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set) and tested on 2579 molecules (test set) 10-fold CV: ACC=0.77 / AUC=0.85 External: ACC=0.78 / AUC=0.86	No
Log Kp (skin permeation)? Skin permeation: QSPR model implemented from Potts RO and Guy RH. 1992 Pharm. Res.	-5.71 cm/s

Druglikeness

Lipinski? Lipinski (Pfizer) filter: implemented from Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev. MW ≤ 500 MLOGP ≤ 4.15 N or O ≤ 10 NH or OH ≤ 5	0.0
Ghose? Ghose filter: implemented from Ghose AK. et al. 1999 J. Comb. Chem. 160 ≤ MW ≤ 480 -0.4 ≤ WLOGP ≤ 5.6 40 ≤ MR ≤ 130 20 ≤ atoms ≤ 70	None
Veber? Veber (GSK) filter: implemented from Veber DF. et al. 2002 J. Med. Chem. Rotatable bonds ≤ 10 TPSA ≤ 140	0.0
Egan? Egan (Pharmacia) filter: implemented from Egan WJ. et al. 2000 J. Med. Chem. WLOGP ≤ 5.88 TPSA ≤ 131.6	0.0
Muegge? Muegge (Bayer) filter: implemented from Muegge I. et al. 2001 J. Med. Chem. 200 ≤ MW ≤ 600 -2 ≤ XLOGP ≤ 5 TPSA ≤ 150 Num. rings ≤ 7 Num. carbon > 4 Num. heteroatoms > 1 Num. rotatable bonds ≤ 15 H-bond acc. ≤ 10 H-bond don. ≤ 5	0.0
Bioavailability Score? Abbott Bioavailability Score: Probability of F > 10% in rat implemented from Martin YC. 2005 J. Med. Chem.	0.55

Medicinal Chemistry

PAINS? Pan Assay Interference Structures: implemented from Baell JB. & Holloway GA. 2010 J. Med. Chem.	1.0 alert
Brenk? Structural Alert: implemented from Brenk R. et al. 2008 ChemMedChem	0.0 alert: heavy_metal
Leadlikeness? Leadlikeness: implemented from Teague SJ. 1999 Angew. Chem. Int. Ed. 250 ≤ MW ≤ 350 XLOGP ≤ 3.5 Num. rotatable bonds ≤ 7	No; 1 violation:MW<1.0
Synthetic accessibility? Synthetic accessibility score: from 1 (very easy) to 10 (very difficult) based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties, trained on 12'782'590 molecules and tested on 40 external molecules (r² = 0.94)	1.93

Application In Synthesis of [ 96145-98-1 ]

* 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 [ 96145-98-1 ]

[ 96145-98-1 ] Synthesis Path-Downstream 1~35

1
[ 96145-98-1 ]
[ 4392-24-9 ]
1-Phenyl-5-((E)-3-phenyl-allyloxy)-3-trifluoromethyl-1H-pyrazole [ No CAS ]

References: [1]Heterocycles,1993,vol. 36,p. 1375 - 1380.

2
[ 4894-61-5 ]
[ 96145-98-1 ]
5-[((E)-But-2-enyl)oxy]-1-phenyl-3-trifluoromethyl-1H-pyrazole [ No CAS ]

References: [1]Heterocycles,1993,vol. 36,p. 1375 - 1380.

3
[ 59-88-1 ]
copper bis(ethyl-3-hydroxy-4,4,4-trifluoro-2-butenoate) [ No CAS ]
[ 96145-98-1 ]

References: [1]Bulletin of the Academy of Sciences of the USSR Division of Chemical Science,1990,vol. 39,p. 561 - 565.
Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya,1990,p. 640 - 645.

4
[ 83643-84-9 ]
[ 100-63-0 ]
[ 96145-98-1 ]

References: [1]Bulletin of the Academy of Sciences of the USSR Division of Chemical Science,1985,vol. 34,p. 135 - 141.
Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya,1985,p. 144 - 151.

5
[ 96145-98-1 ]
[ 153088-76-7 ]
[ 159391-22-7 ]

References: [1]Journal of Medicinal Chemistry,1994,vol. 37,p. 3863 - 3866.

6
[ 96145-98-1 ]
[ 168319-04-8 ]
(S)-3-((S)-2-Benzyloxycarbonylamino-3-methyl-butyrylamino)-4-oxo-5-(2-phenyl-5-trifluoromethyl-2H-pyrazol-3-yloxy)-pentanoic acid tert-butyl ester [ No CAS ]

References: [1]Journal of Medicinal Chemistry,1994,vol. 37,p. 3863 - 3866.

7
[ 96145-98-1 ]
(S)-3-[(S)-2-((S)-2-Benzyloxycarbonylamino-3-methyl-butyrylamino)-propionylamino]-5-bromo-4-oxo-pentanoic acid tert-butyl ester [ No CAS ]
(S)-3-[(S)-2-((S)-2-Benzyloxycarbonylamino-3-methyl-butyrylamino)-propionylamino]-4-oxo-5-(2-phenyl-5-trifluoromethyl-2H-pyrazol-3-yloxy)-pentanoic acid tert-butyl ester [ No CAS ]

References: [1]Journal of Medicinal Chemistry,1994,vol. 37,p. 3863 - 3866.

8
[ 96145-98-1 ]
(S)-3-[(S)-2-((S)-2-Benzyloxycarbonylamino-3-methyl-butyrylamino)-propionyl]-methyl-amino}-5-bromo-4-oxo-pentanoic acid tert-butyl ester [ No CAS ]
(S)-3-[(S)-2-((S)-2-Benzyloxycarbonylamino-3-methyl-butyrylamino)-propionyl]-methyl-amino}-4-oxo-5-(2-phenyl-5-trifluoromethyl-2H-pyrazol-3-yloxy)-pentanoic acid tert-butyl ester [ No CAS ]

References: [1]Journal of Medicinal Chemistry,1994,vol. 37,p. 3863 - 3866.

9
[ 96145-98-1 ]
(S)-3-{(S)-2-[((S)-2-Benzyloxycarbonylamino-3-methyl-butyryl)-methyl-amino]-propionylamino}-5-bromo-4-oxo-pentanoic acid tert-butyl ester [ No CAS ]
(S)-3-{(S)-2-[((S)-2-Benzyloxycarbonylamino-3-methyl-butyryl)-methyl-amino]-propionylamino}-4-oxo-5-(2-phenyl-5-trifluoromethyl-2H-pyrazol-3-yloxy)-pentanoic acid tert-butyl ester [ No CAS ]

References: [1]Journal of Medicinal Chemistry,1994,vol. 37,p. 3863 - 3866.

10
[ 96145-98-1 ]
(S)-3-[(S)-1-((S)-2-Benzyloxycarbonylamino-3-methyl-butyryl)-azetidine-2-carbonyl]-amino}-5-bromo-4-oxo-pentanoic acid tert-butyl ester [ No CAS ]
(S)-3-[(S)-1-((S)-2-Benzyloxycarbonylamino-3-methyl-butyryl)-azetidine-2-carbonyl]-amino}-4-oxo-5-(2-phenyl-5-trifluoromethyl-2H-pyrazol-3-yloxy)-pentanoic acid tert-butyl ester [ No CAS ]

References: [1]Journal of Medicinal Chemistry,1994,vol. 37,p. 3863 - 3866.

11
[ 96145-98-1 ]
(S)-3-[(S)-1-((S)-2-Benzyloxycarbonylamino-3-methyl-butyryl)-pyrrolidine-2-carbonyl]-amino}-5-bromo-4-oxo-pentanoic acid tert-butyl ester [ No CAS ]
(S)-3-[(S)-1-((S)-2-Benzyloxycarbonylamino-3-methyl-butyryl)-pyrrolidine-2-carbonyl]-amino}-4-oxo-5-(2-phenyl-5-trifluoromethyl-2H-pyrazol-3-yloxy)-pentanoic acid tert-butyl ester [ No CAS ]

References: [1]Journal of Medicinal Chemistry,1994,vol. 37,p. 3863 - 3866.

12
[ 96145-98-1 ]
(S)-2-[(S)-1-((S)-3-Bromo-1-tert-butoxycarbonylmethyl-2-oxo-propylcarbamoyl)-2-methyl-propylcarbamoyl]-pyrrolidine-1-carboxylic acid benzyl ester [ No CAS ]
(S)-2-{(S)-1-[(S)-1-tert-Butoxycarbonylmethyl-2-oxo-3-(2-phenyl-5-trifluoromethyl-2H-pyrazol-3-yloxy)-propylcarbamoyl]-2-methyl-propylcarbamoyl}-pyrrolidine-1-carboxylic acid benzyl ester [ No CAS ]

References: [1]Journal of Medicinal Chemistry,1994,vol. 37,p. 3863 - 3866.

13
[ 96145-98-1 ]
(S)-3-[1-((S)-2-Benzyloxycarbonylamino-3-methyl-butyryl)-piperidine-2-carbonyl]-amino}-5-bromo-4-oxo-pentanoic acid tert-butyl ester [ No CAS ]
(S)-3-[1-((S)-2-Benzyloxycarbonylamino-3-methyl-butyryl)-piperidine-2-carbonyl]-amino}-4-oxo-5-(2-phenyl-5-trifluoromethyl-2H-pyrazol-3-yloxy)-pentanoic acid tert-butyl ester [ No CAS ]

References: [1]Journal of Medicinal Chemistry,1994,vol. 37,p. 3863 - 3866.

14
[ 96145-98-1 ]
[ 115186-22-6 ]
Z-Phe-Ala-CH₂PTP [ No CAS ]

References: [1]Journal of Medicinal Chemistry,1995,vol. 38,p. 220 - 222.

15
[ 96145-98-1 ]
[ 118252-76-9 ]
Z-Leu-Phe-CH₂PTP [ No CAS ]

References: [1]Journal of Medicinal Chemistry,1995,vol. 38,p. 220 - 222.

16
[ 96145-98-1 ]
[ 814-49-3 ]
O,O-Diethyl O-(1-phenyl-3-trifluoromethyl-5-pyrazoyl) phosphoric acid ester [ No CAS ]

References: [1]Pesticide Science,1998,vol. 54,p. 237 - 243.

17
(N-((2-chloro-3,5-di(trifluoromethyl)phenyl)amino)carbonyl)(2,6-difluorophenyl)formamide [ No CAS ]
[ 96145-98-1 ]

References: [1]Pesticide Science,1998,vol. 54,p. 237 - 243.

18
(N-((2-chloro-3,5-di(trifluoromethyl)phenyl)amino)carbonyl)(2,6-difluorophenyl)formamide [ No CAS ]
[ 96145-98-1 ]
O,O-Diethyl O-(1-phenyl-3-trifluoromethyl-5-pyrazoyl) phosphoric acid ester [ No CAS ]

References: [1]Xenobiotica,1997,vol. 27,p. 423 - 429.

19
[ 96145-98-1 ]
[ 265119-58-2 ]
[ 877129-27-6 ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 3632 - 3636.

20
[ 1445-45-0 ]
[ 96145-98-1 ]
(4E)-4-(1-methoxyethylidene)-2-phenyl-5-trifluoromethyl-2,4-dihydro-3H-pyrazol-3-one [ No CAS ]

References: [1]Heterocycles,2006,vol. 68,p. 1825 - 1836.

21
[ 64-17-5 ]
[ 96145-98-1 ]
[ 914399-29-4 ]

References: [1]Heterocycles,2006,vol. 68,p. 1825 - 1836.

22
[ 96145-98-1 ]
[ 68-12-2 ]
[ 318288-78-7 ]

Yield	Reaction Conditions	Operation in experiment
95%	With trichlorophosphate; at 0℃;Heating;	1-Phenyl-3-(trifluoromethyl)-1H-pyrazol-5-ol (3) (1 mmol,0.23 g), N, N-dimethylformamide (DMF, 4 mmol, 0.3 g) were added into phosphoryl trichloride (2 mL) at 0 C. After the mixture were refluxed for 5 h, excess phosphoryl trichloride was distilled off. The residue was extracted by ethyl acetate and purified through column chromatography. Compound 4 was obtained as white solid in 95% yield. 1H NMR (500 MHz, CDCl3) delta: 10.02 (s, 1H), 7.54 (m, 5H) ppm.13C NMR (125 MHz, CDCl3) delta: 181.2, 142.7 (q, 2JC-F=40 Hz, C=N),136.1, 134.0, 130.3, 129.7, 129.6, 125.5, 120.1 (q, 1JC-F =267.5 Hz, CF3),116.6 ppm. 19F NMR (470 MHz, CDCl3) delta: 62.00 (s, CF3) ppm.
90%	With trichlorophosphate; at 95℃; for 4.5h;	Phosphorus oxychloride (21.47 g, 140.0 mmol) was slowly added to dimethylformamide (2.56 g, 35.0 mmol) at 0 C while stirring, then <strong>[96145-98-1]1-<strong>[96145-98-1]phenyl-3-(trifluoromethyl)-1H-pyrazol-5-ol</strong></strong> (1) (8.00 g, 35.0 mmol) was added and the mixture was heated at 95 C for 4.5 h. After cooling to rt, it was slowly poured into ice-water (200 mL) under vigorous stirring, in the process an orange oil was formed. The mixture was extracted with EtOAc (3×50 mL), the combined organic phases were washed with brine, 5% aq NaHCO3 solution and brine (each 30 mL), dried over anhydrous Na2SO4 and evaporated under reduced pressure. The residue was subjected to column chromatography (SiO2, EtOAc/light petroleum 1:1) to afford 8.65 g (90 %) of a colorless oil which slowly solidified while standing: mp 34-36 C. 1H NMR (500 MHz, CDCl3): delta 7.56 (m, 5H, Ph H), 10.06 (s, 1H, CHO) ppm. 13C NMR (125 MHz, CDCl3): delta 116.6 (2JC4,CHO = 28.9 Hz, C-4), 120.1 (q, 1JCF3 = 270.7 Hz, CF3), 125.5 (Ph C-2,6), 129.5 (Ph C-3,5), 130.3 (Ph C-4), 133.7 (3JC5,CHO = 3.3 Hz, C-5), 136.1 (Ph C-1), 142.9 (2JC3,CF3 = 40.0 Hz, 3JC3,CHO = 2.0 Hz, C-3), 181.1 (1J = 183.9 Hz, CHO) ppm. 19F NMR (470 MHz, CDCl3): delta -61.9 (CF3) ppm. IR (KBr): = 1700 (C=O) cm-1. EIMS, m/z (rel. int.): 276 (28), 275 (44), 274 (80) [M]+, 273 (100), 255 (4), 245 (6), 209 (5), 136 (6), 77 (51), 51 (22).

References: [1]Dyes and Pigments,2015,vol. 121,p. 138 - 146.
[2]Beilstein Journal of Organic Chemistry,2014,vol. 10,p. 1759 - 1764.
[3]Journal of Heterocyclic Chemistry,2020,vol. 57,p. 751 - 760.
[4]Bioorganic and Medicinal Chemistry Letters,2007,vol. 17,p. 1189 - 1192.
[5]Journal of Heterocyclic Chemistry,2016,vol. 53,p. 754 - 761.

23
[ 96145-98-1 ]
[ 122-51-0 ]
(4Z)-4-[5-hydroxy-1-phenyl-3-trifluoromethyl-1H-pyrazol-4-yl]methylene}-2-phenyl-5-trifluoromethyl-2,4-dihydro-3H-pyrazol-3-one [ No CAS ]

References: [1]Heterocycles,2006,vol. 68,p. 1825 - 1836.

24
[ 100-63-0 ]
[ 372-31-6 ]
[ 96145-98-1 ]

Yield	Reaction Conditions	Operation in experiment
98.0%	With acetic acid; at 10 - 80℃; for 6.5h;	(Reference Example 2) Synthesis of 5-hydroxy-1-phenyl-3-trifluoromethylpyrazole: Ethyl 4,4,4-trifluoroacetoacetate (18.4 g (0.1 mol)) was dissolved in 12.0 g (0.2 mol) of acetic acid. The resulting solution was cooled to 10C or less with stirring, and 11.8 g (0.11 mol) of phenylhydrazine was added dropwise thereto over 0.5 hours. After the dropwise addition, the solution was stirred at room temperature for 1 hour and subsequently at 80C for 5 hours. When the reaction was completed, the reaction solution was cooled to room temperature, and 100 mL of water was added thereto. The produced crystal was collected by filtration, washed twice with 50 mL of water and dried by a hot air drier to obtain 22.3 g (yield: 98.0%) of the title compound as a pale yellow crystal. LC-MS(EI): m/z=228 (M+), melting point: 190-192C.
92%	In ethanol; for 12h;Reflux;	Ethyl 4, 4, 4-1rifluoro3-oxobutanoate (S3, 200 p1., 1.37 mmoi, I equiv) and phenyihydrazine (148 IrL. 1.37 inmol, 1.00 equiv) were dissolved in ethanol (1.4 mL) and the resulting mixture was stirred for 12 hours at reflux. The reaction mixture was cooled to 24 c and the solvent was evaporated in vacuo. The residue was dissolved into ethyl acetate (3 mL) and washed with IN HCI (3 x 3 mL). The organic layer was dried over sodium sulfate, filtrated and concentrated in vacuo. The resulting material was washed with dichloromn ethane (5 mL) to afford the compound as orange solid (289 mg, 92%).Rf 0.25 (30% ethyl acetate-hexanes; UV). ?HNMR (500 MHz, DMSOd6): d 7.71 (d, 2H, H2, J = 8.0 Hz), 7.51 (dd, 2H, J = 8.0 Hz, H3), 7.38 (t, IH, J = 8.0 Hz, H4), 5.94 (s, 1Ff, H,). ?3C NMR (125 MHz, DMSOd6): oe 153.7 (C), 140.4 (q, 2JCF 37.4 Hz, C), 137.7 (C), 129.1 (CH), 127.2 (CH), 122.3 (CH), 121.3 (q, IJCF 266.9Hz, CF3), 85.6 (q, 3JCF =1.6 Hz, CH). ?9F NMR (375 MHz, DMS&-do): 61.8. IR (ATR.FTIR), cm?1: 3373 (br),1599 (in), 1505 (in), 1491 (m), 1456 (m), 1407(m), 1151 (s), 1119 (s), 984 (s), 758 (s), 691(s). HRMSESI (m/z): [M+H1 calculated for C10H8F3N50, 229.0583; found, 229.0598.
87.9%	With hydrogenchloride; In ethanol; water; for 1h;Heating / reflux;	20 g (184.9 mmoles) of phenylhydrazine and 4 ml of concentrated hydrochloric acid were added to a solution of 34.1 g (184.9 mmoles) of ethyl trifluoroacetoacetate dissolved in 500 ml of ethanol. The mixture was refluxed for 1 hour with heating, to give rise to a reaction. After the completion of the reaction, the reaction mixture was subjected to vacuum distillation to remove the most part of the solvent contained therein. The residue was mixed with water to precipitate crystals. The crystals were collected by filtration, washed with water until the filtrate became neutral, and dried to obtain 37.1 g (yield: 87.9%) of 1-phenyl-3-trifluoromethyl-1H-pyrazol-5-ol as ocherous crystals. 1H-NMR [CDCl3/TMS, delta (ppm) ]: 7.68-7.41 (5H,m), 5.86 (1H,s), 3.71 (1H,s)

87.9%	With hydrogenchloride; In ethanol; for 1h;Heating / reflux;	REFERENCE EXAMPLE 9 Production of 1-phenyl-3-trifluoromethyl-1H-pyrazol-5-ol; 20 g (184.9 mmoles) of phenylhydrazine and 4 ml of concentrated hydrochloric acid were added to a solution of 34.1 g (184.9 mmoles) of ethyl trifluoroacetoacetate dissolved in 500 ml of ethanol. The mixture was refluxed for 1 hour with heating, to give rise to a reaction. After the completion of the reaction, the reaction mixture was subjected to vacuum distillation to remove the most part of the solvent contained therein. The residue was mixed with water to precipitate crystals. The crystals were collected by filtration, washed with water until the filtrate became neutral, and dried to obtain 37.1 g (yield: 87.9%) of 1-phenyl-3-trifluoromethyl-1H-pyrazol-5-ol as ocherous crystals. 1H-NMR [CDCl3/TMS, delta (ppm)]: 7.68-7.41 (5H,m), 5.86 (1H,s), 3.71 (1H,s)
72%	With acetic acid; at 110℃;	Phenylhydrazine (433 mg, 4 mmol) and ethyl 4,4,4-trifluoroacetoacetate(736 mg, 4 mmol) were dissolved in glacial aceticacid. The reaction mixture was stirred at 110 C until TLC (hexane/EtOAc 1:1) showed complete consumption of the startingmaterial. Upon cooling a white solid precipitated from the solutionand was filtered and washed with ice-cold ethanol. Purification byflash column chromatography afforded the title compound as awhite solid (652 mg, 2.86 mmol, 72%). 1H NMR (400 MHz, DMSOd6,ppm) d: 5.94 (s, 1H), 7.39 (t, J = 8.0 Hz, 1H), 7.52 (t, J = 8.0 Hz,2H), 7.71 (d, J = 8.0 Hz, 2H), 12.49 (s, 1H) ppm; 13C NMR (100MHz, DMSO-d6, ppm) d: 85.6, 121.3 (q, 1JCF = 267 Hz), 122.3,127.2, 129.1, 137.7, 140.4 (d, 2JCF = 37 Hz), 153.7 ppm.
71.8%	With acetic acid; at 10 - 80℃; for 6.5h;	(Reference Example 2) Synthesis of 5-hydroxy-1-phenyl-3-trifluoromethylpyrazole 18.4 g (0.1 mole) of ethyl 4,4,4-trifluoroacetoacetate was dissolved in 12.0 g (0.2 mole) of acetic acid. The solution was cooled to 10C or lower with stirring. Thereto was dropwise added, in 0.5 hour, 11.8 g (0.11 mole) of phenylhydrazine. After the dropwise addition, the mixture was stirred at room temperature for 1 hour and successively at 80C for 5 hours to give rise to a reaction. After the reaction, the mixture was cooled to room temperature. Thereto were added 100 ml of water. The resulting crystals were collected by filtration, washed with 50 ml of water twice, and dried in a hot-air drier, to obtain 22.3 g (yield: 98.0%) of a title compound as light yellow crystals.
67%	With toluene-4-sulfonic acid; In ethanol; for 24h;Reflux;	Ethyl 4,4,4-trifluoro-3-oxobutanoate (5 mmol0.92 g), phenylhydrazine (5 mmol, 0.55 g) and 4-toluene sulfonic acid (TsOH,1 mmol, 0.17 g) were refluxed in 25 mL ethanol for 24 h. After cooling the reaction mixture, ethanol was evaporated and the residue was extracted with ethyl acetate (20 mL 3). The combined organic layer was then washed with sodium bicarbonate solution and dried with MgSO4. The crude product was purified through column chromatography. Compound 3 was obtained in 67% yield. Ketoenol tautomerism of compound 3 was existed as data showed from 1H, 13C NMR spectra. 1H NMR (500 MHz, acetone-d6) delta: 11.04(s, 1H, OH), 7.82 (d, J 8.0 Hz, 2H), 7.51 (t, J 7.5 Hz, 2H), 7.37 (t,J 7.5 Hz, 1H) ppm. 13C NMR (125 MHz, acetone-d6) delta: 206.6, 153.9,142.5 (q, 2JC-F 37.5 Hz) 139.1, 129.8, 128.0, 123.2122.3 (q,1JC-F 266.5 Hz, CF3), 86.7 ppm. 19F NMR (470 MHz, acetone-d6) delta: 63.66 (s, CF3) ppm.

References: [1]Patent: EP1767528,2007,A1 .Location in patent: Page/Page column 11-12.
[2]Journal of the American Chemical Society,2018,vol. 140,p. 4259 - 4268.
[3]Patent: WO2018/226828,2018,A2 .Location in patent: Paragraph 0220; 0221; 0222.
[4]Patent: EP1364946,2003,A1 .Location in patent: Page/Page column 192.
[5]Patent: US2005/256004,2005,A1 .Location in patent: Page/Page column 28.
[6]Bioorganic and Medicinal Chemistry,2018,vol. 26,p. 2973 - 2983.
[7]Patent: EP1990336,2008,A1 .Location in patent: Page/Page column 12.
[8]Dyes and Pigments,2015,vol. 121,p. 138 - 146.
[9]Bioorganic and Medicinal Chemistry Letters,2007,vol. 17,p. 1189 - 1192.
[10]Medicinal Chemistry Research,2014,vol. 23,p. 158 - 167.

25
[ 96145-98-1 ]
[ 1663-61-2 ]
(4E)-4-(ethoxy(phenyl)methylene)-2-phenyl-5-trifluoromethyl-2,4-dihydro-3H-pyrazol-3-one [ No CAS ]

References: [1]Heterocycles,2006,vol. 68,p. 1825 - 1836.

26
[ 96145-98-1 ]
[ 115-80-0 ]
(4E)-4-(1-ethoxypropylidene)-2-phenyl-5-trifluoromethyl-2,4-dihydro-3H-pyrazol-3-one [ No CAS ]

References: [1]Heterocycles,2006,vol. 68,p. 1825 - 1836.

27
[ 96145-98-1 ]
1-[5-hydroxy-1-phenyl-3-trifluoromethyl-1H-pyrazol-4-yl]ethanone [ No CAS ]

References: [1]Heterocycles,2006,vol. 68,p. 1825 - 1836.

28
[ 96145-98-1 ]
1-[5-hydroxy-1-phenyl-3-trifluoromethyl-1H-pyrazol-4-yl]propan-1-one [ No CAS ]

References: [1]Heterocycles,2006,vol. 68,p. 1825 - 1836.

29
[ 96145-98-1 ]
1-[5-hydroxy-1-phenyl-3-trifluoromethyl-1H-pyrazol-4-yl](phenyl)methanone [ No CAS ]

References: [1]Heterocycles,2006,vol. 68,p. 1825 - 1836.

30
[ 96145-98-1 ]
(S)-3-Benzyloxycarbonylamino-4-oxo-5-(2-phenyl-5-trifluoromethyl-2H-pyrazol-3-yloxy)-pentanoic acid [ No CAS ]

References: [1]Journal of Medicinal Chemistry,1994,vol. 37,p. 3863 - 3866.

31
[ 96145-98-1 ]
(S)-3-((S)-2-Benzyloxycarbonylamino-3-methyl-butyrylamino)-4-oxo-5-(2-phenyl-5-trifluoromethyl-2H-pyrazol-3-yloxy)-pentanoic acid [ No CAS ]

References: [1]Journal of Medicinal Chemistry,1994,vol. 37,p. 3863 - 3866.

32
[ 96145-98-1 ]
(S)-3-Amino-4-oxo-5-(2-phenyl-5-trifluoromethyl-2H-pyrazol-3-yloxy)-pentanoic acid tert-butyl ester; hydrochloride [ No CAS ]

References: [1]Journal of Medicinal Chemistry,1994,vol. 37,p. 3863 - 3866.

33
[ 96145-98-1 ]
(S)-3-[(S)-2-((S)-2-Benzyloxycarbonylamino-3-methyl-butyrylamino)-propionylamino]-4-oxo-5-(2-phenyl-5-trifluoromethyl-2H-pyrazol-3-yloxy)-pentanoic acid [ No CAS ]

References: [1]Journal of Medicinal Chemistry,1994,vol. 37,p. 3863 - 3866.

34
[ 96145-98-1 ]
(S)-3-{(S)-2-[((S)-2-Benzyloxycarbonylamino-3-methyl-butyryl)-methyl-amino]-propionylamino}-4-oxo-5-(2-phenyl-5-trifluoromethyl-2H-pyrazol-3-yloxy)-pentanoic acid [ No CAS ]

References: [1]Journal of Medicinal Chemistry,1994,vol. 37,p. 3863 - 3866.

35
[ 96145-98-1 ]
(S)-3-{(S)-2-[(S)-2-(Benzyloxycarbonyl-methyl-amino)-3-methyl-butyrylamino]-propionylamino}-4-oxo-5-(2-phenyl-5-trifluoromethyl-2H-pyrazol-3-yloxy)-pentanoic acid [ No CAS ]

References: [1]Journal of Medicinal Chemistry,1994,vol. 37,p. 3863 - 3866.

Historical Records

Technical Information

• Alkyl Halide Occurrence • Appel Reaction • Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions • Chugaev Reaction • Corey-Kim Oxidation • Dess-Martin Oxidation • Hydride Reductions • Jones Oxidation • Martin's Sulfurane Dehydrating Reagent • Mitsunobu Reaction • Moffatt Oxidation • Oxidation of Alcohols by DMSO • Preparation of Alcohols • Preparation of Amines • Reactions of Alcohols • Reactions of Benzene and Substituted Benzenes • Reactions with Organometallic Reagents • Ritter Reaction • Sharpless Olefin Synthesis • Swern Oxidation

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[ 96145-98-1 ]

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CAS No.: 96145-98-1

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CAS No.: 96145-98-1

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Fluorinated Building Blocks

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