3-[5-(trifluoromethyl)-1H-pyrazol-1-yl]benzoic acid

• ChemBase ID: 266859
• Molecular Formular: C11H7F3N2O2
• Molecular Mass: 256.1806896
• Monoisotopic Mass: 256.04596213
• SMILES: c1(n(ncc1)c1cc(C(=O)O)ccc1)C(F)(F)F
• Canonical SMILES: OC(=O)c1cccc(c1)n1nccc1C(F)(F)F
• InChI: InChI=1S/C11H7F3N2O2/c12-11(13,14)9-4-5-15-16(9)8-3-1-2-7(6-8)10(17)18/h1-6H,(H,17,18)
• InChIKey: SRLOCBNUCMLFRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(trifluoromethyl)-1H-pyrazol-1-yl]benzoic acid
• IUPAC Traditional name: 3-[5-(trifluoromethyl)pyrazol-1-yl]benzoic acid
• Synonyms: 3-[5-(trifluoromethyl)-1H-pyrazol-1-yl]benzoic acid

Database IDs

• MDL Number: MFCD11543493
• PubChem SID: 164322769
• PubChem CID: 29078474

CALCULATED PROPERTIES

• Acid pKa: 3.9351892
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9419955
• LogD (pH = 7.4): -0.68094146
• Log P: 2.5144968
• Molar Refractivity: 57.5271 cm^3
• Polarizability: 20.9764 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%