3-[2-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 255032
• Molecular Formular: C11H7F3N2O2
• Molecular Mass: 256.1806896
• Monoisotopic Mass: 256.04596213
• SMILES: c1(cc(n[nH]1)c1c(C(F)(F)F)cccc1)C(=O)O
• Canonical SMILES: OC(=O)c1[nH]nc(c1)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C11H7F3N2O2/c12-11(13,14)7-4-2-1-3-6(7)8-5-9(10(17)18)16-15-8/h1-5H,(H,15,16)(H,17,18)
• InChIKey: BBFVYPZHDREFSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 5-[2-(trifluoromethyl)phenyl]-2H-pyrazole-3-carboxylic acid
• Synonyms: 3-[2-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD05170027
• PubChem SID: 164310942
• PubChem CID: 4261452

CALCULATED PROPERTIES

• Acid pKa: 3.4886985
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7606904
• LogD (pH = 7.4): -0.6133185
• Log P: 2.765938
• Molar Refractivity: 57.617 cm^3
• Polarizability: 21.591364 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 244 - 246°C
• Hydrophobicity(logP): 3.55

Product Information

• Purity: 95%