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

• ChemBase ID: 238389
• Molecular Formular: C11H7F3N2O2
• Molecular Mass: 256.1806896
• Monoisotopic Mass: 256.04596213
• SMILES: n1c(C(F)(F)F)ccn1c1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)n1ccc(n1)C(F)(F)F
• InChI: InChI=1S/C11H7F3N2O2/c12-11(13,14)9-4-5-16(15-9)8-3-1-2-7(6-8)10(17)18/h1-6H,(H,17,18)
• InChIKey: VWSHMDJRQAOWGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(trifluoromethyl)-1H-pyrazol-1-yl]benzoic acid
• IUPAC Traditional name: 3-[3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
• Synonyms: 3-[3-(trifluoromethyl)-1H-pyrazol-1-yl]benzoic acid

Database IDs

• MDL Number: MFCD19396187
• PubChem SID: 164294299
• PubChem CID: 63942865

CALCULATED PROPERTIES

• Acid pKa: 3.9384246
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4116445
• LogD (pH = 7.4): -0.21298096
• Log P: 2.980346
• Molar Refractivity: 57.2776 cm^3
• Polarizability: 20.978056 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 3.139

Product Information

• Purity: 95%