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

• ChemBase ID: 234184
• Molecular Formular: C11H7F3N2O3
• Molecular Mass: 272.1800896
• Monoisotopic Mass: 272.04087675
• SMILES: n1(nc(c(c1)O)C(=O)O)c1c(C(F)(F)F)cccc1
• Canonical SMILES: OC(=O)c1nn(cc1O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C11H7F3N2O3/c12-11(13,14)6-3-1-2-4-7(6)16-5-8(17)9(15-16)10(18)19/h1-5,17H,(H,18,19)
• InChIKey: ZZKLUQPKTQBWJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-1-[2-(trifluoromethyl)phenyl]-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 4-hydroxy-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid
• Synonyms: 4-hydroxy-1-[2-(trifluoromethyl)phenyl]-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD06336108
• PubChem SID: 164290094
• PubChem CID: 2118127

CALCULATED PROPERTIES

• Acid pKa: 2.8423805
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.72286737
• LogD (pH = 7.4): -0.16459781
• Log P: 3.3267808
• Molar Refractivity: 59.2585 cm^3
• Polarizability: 21.69854 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 163°C
• Hydrophobicity(logP): 3.68

Product Information

• Purity: 95%