1-[3-(trifluoromethyl)phenyl]-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 277427
• Molecular Formular: C11H7F3N2O2
• Molecular Mass: 256.1806896
• Monoisotopic Mass: 256.04596213
• SMILES: n1c(ccn1c1cc(C(F)(F)F)ccc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccn(n1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C11H7F3N2O2/c12-11(13,14)7-2-1-3-8(6-7)16-5-4-9(15-16)10(17)18/h1-6H,(H,17,18)
• InChIKey: LIRFWOMVRPXJJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(trifluoromethyl)phenyl]-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid
• Synonyms: 1-[3-(trifluoromethyl)phenyl]-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD11544058
• PubChem SID: 164333337
• PubChem CID: 14129354

CALCULATED PROPERTIES

• Acid pKa: 3.1649108
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6697679
• LogD (pH = 7.4): -0.4711361
• Log P: 2.980346
• Molar Refractivity: 57.2776 cm^3
• Polarizability: 20.98525 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 157°C
• Hydrophobicity(logP): 3.162

Product Information

• Purity: 95%