1-phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

Base Information

• Chemical Name: 1-phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
• CAS No.: 98534-81-7
• Molecular Formula: C11H7 F3 N2 O2
• Molecular Weight: 256.184
• Hs Code.: 2933199090
• European Community (EC) Number: 623-385-2
• DSSTox Substance ID: DTXSID80350959
• Wikidata: Q82127028
• ChEMBL ID: CHEMBL1540706
• Mol file: 98534-81-7.mol

Synonyms:1-phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid;98534-81-7;1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid;1-phenyl-5-trifluoromethyl-1h-pyrazole-4-carboxylic acid;MFCD00173854;1-PHENYL-5-(TRIFLUOROMETHYL)-1H-PYRAZOLE-4-CARBOXYLICACID;Maybridge1_003788;MLS000736334;SCHEMBL595690;CHEMBL1540706;HMS552E04;DTXSID80350959;HMS2644H07;AKOS000200493;CCG-243183;GK 01493;SMR000338284;CS-0059246;FT-0608249;EN300-24745;D73183;A845872;1-Phenyl-5-trifluoromethylpyrazole-4-carboxylic acid;11R-1154;Z199535914;5-(trifluoromethyl)-1-phenyl-1h-pyrazole-4-carboxylic acid;1-Phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid, 97%;0IM

Chemical Property of 1-phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

Chemical Property:

• Vapor Pressure: 8.34mmHg at 25°C
• Melting Point: 134-138 °C(lit.)
• Refractive Index: 1.448
• Boiling Point: 138.5°Cat760mmHg
• PKA: 2.80±0.36(Predicted)
• Flash Point: 47.2°C
• PSA: 55.12000
• Density: 1.338g/cm³
• LogP: 2.58930
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 256.04596196
• Heavy Atom Count: 18
• Complexity: 316

Purity/Quality:

97% ^*data from raw suppliers

1-Phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn,Xi
• Statements: 21/22-36/37/38
• Safety Statements: 26-36/37

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)N2C(=C(C=N2)C(=O)O)C(F)(F)F

Technology Process of 1-phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

There total 11 articles about 1-phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 92.0%

ethyl 1-phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate (112055-34-2) → 1-phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid (98534-81-7)

Guidance literature:

With lithium hydroxide; In tetrahydrofuran; water; at 80 ℃; for 1h;

DOI:10.1021/acs.jafc.0c05702

Reference yield: 85.0%

4-trifluoroacetyl-5-trifluoromethyl-1-phenylpyrazole (142809-84-5) → 1-phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid (98534-81-7)

Guidance literature:

With potassium hydroxide; In ethanol; for 4h; Ambient temperature;

Reference yield: 62.0%

carbon dioxide (124-38-9,18923-20-1) + 1-phenyl-5-trifluoromethyl-1H-pyrazole (333363-79-4) → 1-phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid (98534-81-7)

Guidance literature:

1-phenyl-5-trifluoromethyl-1H-pyrazole; With n-butyllithium; N,N,N',N'',N'''-pentamethyldiethylenetriamine; diisopropylamine; In tetrahydrofuran; hexane; at -75 ℃; for 0.0833333h;

carbon dioxide; Further stages.;

DOI:10.1002/1099-0690(200209)2002:17<2913::AID-EJOC2913>3.0.CO;2-D

upstream raw materials:

ethyl 1-phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate

4-trifluoroacetyl-5-trifluoromethyl-1-phenylpyrazole

carbon dioxide

1-phenyl-5-trifluoromethyl-1H-pyrazole

Downstream raw materials:

N-(4-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-oyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

N-(2-methylthioethyl)-1-phenyl-5-tri-fluoromethyl-1H-pyrazole-4-carboxamide

N-(2-hydroxyethyl)-1-phenyl-5-trifluoromethyl-1H-pyrazole-4-carboxamide

N-(4-(5-amino-1-(4-methoxybenzyl)-1H-pyrazol-4-ylcarbamoyl)-3-methylphenyl)-1-phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide