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

• ChemBase ID: 253458
• Molecular Formular: C12H9F3N2O3
• Molecular Mass: 286.2066696
• Monoisotopic Mass: 286.05652682
• SMILES: n1c(c(cn1c1cc(C(F)(F)F)ccc1)OC)C(=O)O
• Canonical SMILES: COc1cn(nc1C(=O)O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C12H9F3N2O3/c1-20-9-6-17(16-10(9)11(18)19)8-4-2-3-7(5-8)12(13,14)15/h2-6H,1H3,(H,18,19)
• InChIKey: QLQJQGAAFKMHKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09040521
• PubChem SID: 164309368
• PubChem CID: 16227833

CALCULATED PROPERTIES

• Acid pKa: 3.815251
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1351993
• LogD (pH = 7.4): -0.43264157
• Log P: 2.8226748
• Molar Refractivity: 63.7408 cm^3
• Polarizability: 23.552307 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 2.984

Product Information

• Purity: 95%