4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]benzoic acid

• ChemBase ID: 95952
• Molecular Formular: C11H7F3N2O2
• Molecular Mass: 256.1806896
• Monoisotopic Mass: 256.04596213
• SMILES: n1c(C(F)(F)F)ccn1c1ccc(cc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(cc1)n1ccc(n1)C(F)(F)F
• InChI: InChI=1S/C11H7F3N2O2/c12-11(13,14)9-5-6-16(15-9)8-3-1-7(2-4-8)10(17)18/h1-6H,(H,17,18)
• InChIKey: ZQBFVQMSDDVBSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]benzoic acid
• IUPAC Traditional name: 4-[3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
• Synonyms: 4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]benzoic acid; 1-(4-Carboxyphenyl)-3-(trifluoromethyl)-1H-pyrazole; 4-[3-(Trifluoromethyl)-1H-pyrazol-1-yl]benzoic acid 97%

Database IDs

• CAS Number: 220462-27-1
• MDL Number: MFCD03086203
• PubChem SID: 162082601
• PubChem CID: 2780696

CALCULATED PROPERTIES

• Acid pKa: 4.5955095
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.025883
• LogD (pH = 7.4): 0.25012484
• Log P: 2.980346
• Molar Refractivity: 57.2776 cm^3
• Polarizability: 20.978256 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189-190°C; 196 - 198°C
• Hydrophobicity(logP): 3.305

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 97%