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

Base Information

• Chemical Name: 1-(4-Methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
• CAS No.: 98534-83-9
• Molecular Formula: C12H9 F3 N2 O3
• Molecular Weight: 286.21
• Hs Code.: 2933199090
• European Community (EC) Number: 624-021-5
• ChEMBL ID: CHEMBL5086646
• DSSTox Substance ID: DTXSID30409103
• Wikidata: Q82214798
• Mol file: 98534-83-9.mol

Synonyms:98534-83-9;1-(4-Methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid;1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylic Acid;1H-Pyrazole-4-carboxylicacid, 1-(4-methoxyphenyl)-5-(trifluoromethyl)-;SCHEMBL2298403;CHEMBL5086646;DTXSID30409103;5-(Trifluoromethyl)-1-(4-methoxyphenyl)-1H-pyrazole-4-carboxylic acid;MFCD03934806;AKOS012475449;1-(4-Methoxyphenyl)-5-(trifluoromethyl)&;CS-0335809;1-(4-Methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylicacid;1-(4-Methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid, 97%

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

Chemical Property:

• Vapor Pressure: 3.21E-07mmHg at 25°C
• Melting Point: 163-167 °C(lit.)
• Refractive Index: 1.545
• Boiling Point: 403.1°C at 760 mmHg
• Flash Point: 197.6°C
• PSA: 64.35000
• Density: 1.44g/cm³
• LogP: 2.59790
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 286.05652664
• Heavy Atom Count: 20
• Complexity: 356

Purity/Quality:

99% ^*data from raw suppliers

1-(4-Methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid 97% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 43
• Safety Statements: 26-36/37

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=CC=C(C=C1)N2C(=C(C=N2)C(=O)O)C(F)(F)F

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

There total 4 articles about 1-(4-Methoxyphenyl)-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: 78.0%

ethyl 1-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate (112055-38-6) → 1-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid (98534-83-9)

Guidance literature:

With potassium hydroxide; In ethanol; Reflux;

DOI:10.1080/00387010.2020.1817093

Reference yield:

ethyl 2-(ethoxymethylidene)-4,4,4-trifluoro-3-oxobutanoate (571-55-1) + 4-methoxyphenylhydrazine hydrochloride (19501-58-7) → 1-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid (98534-83-9)

Guidance literature:

Multi-step reaction with 2 steps

1: triethylamine / ethanol / 2 h / 80 °C

2: sodium hydroxide; water / ethanol / 1 h / 80 °C

With water; triethylamine; sodium hydroxide; In ethanol;

DOI:10.1021/acs.jmedchem.1c01684

Reference yield:

4-methoxyphenylhydrazine hydrochloride (19501-58-7) → 1-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid (98534-83-9)

Guidance literature:

Multi-step reaction with 2 steps

1: 73 percent / triethylamine / ethanol / -15 deg C - RT, 1 h

2: 66 percent / KOH / ethanol / 2 h / Heating

With potassium hydroxide; triethylamine; In ethanol;

upstream raw materials:

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

4-methoxyphenylhydrazine hydrochloride

ethyl 2-(ethoxymethylidene)-4,4,4-trifluoro-3-oxobutanoate