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

• ChemBase ID: 280061
• Molecular Formular: C11H7F3N2O3
• Molecular Mass: 272.1800896
• Monoisotopic Mass: 272.04087675
• SMILES: c1(c(nn(c1)c1cc(C(F)(F)F)ccc1)O)C(=O)O
• Canonical SMILES: OC(=O)c1cn(nc1O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C11H7F3N2O3/c12-11(13,14)6-2-1-3-7(4-6)16-5-8(10(18)19)9(17)15-16/h1-5H,(H,15,17)(H,18,19)
• InChIKey: YBZAUTWRLOXUST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11858137
• PubChem SID: 180665592
• PubChem CID: 39869162

CALCULATED PROPERTIES

• Acid pKa: 3.0869076
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1494819
• LogD (pH = 7.4): -0.08406926
• Log P: 3.535388
• Molar Refractivity: 59.944 cm^3
• Polarizability: 21.688612 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.469

Product Information

• Purity: 95%