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

• ChemBase ID: 9664
• Molecular Formular: C11H6ClF3N2O2
• Molecular Mass: 290.6257496
• Monoisotopic Mass: 290.00698978
• SMILES: c1(c(n(nc1)c1ccc(cc1)Cl)C(F)(F)F)C(=O)O
• Canonical SMILES: Clc1ccc(cc1)n1ncc(c1C(F)(F)F)C(=O)O
• InChI: InChI=1S/C11H6ClF3N2O2/c12-6-1-3-7(4-2-6)17-9(11(13,14)15)8(5-16-17)10(18)19/h1-5H,(H,18,19)
• InChIKey: HSZJMDBOSZVDOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
• Synonyms: 2-(4-Chlorophenyl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid; 1-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid; 1-(4-Chlorophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid; 2-(4-Chlorophenyl)-3-(trifluoromethyl)-2H-pyrazole-4-carboxylic acid 97%

Database IDs

• CAS Number: 98534-80-6
• MDL Number: MFCD00068142
• PubChem SID: 160972971
• PubChem CID: 688687

CALCULATED PROPERTIES

• Acid pKa: 3.2905402
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.92565626
• LogD (pH = 7.4): -0.30977604
• Log P: 3.1185415
• Molar Refractivity: 62.3319 cm^3
• Polarizability: 22.964417 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160-164°C
• Hydrophobicity(logP): 3.217

Safety Information

• Storage Warning: Harmful
• TSCA Listed: false

Product Information

• Purity: 95%; 97%