1-benzyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 257447
• Molecular Formular: C12H9F3N2O2
• Molecular Mass: 270.2072696
• Monoisotopic Mass: 270.0616122
• SMILES: c1(c(cnn1Cc1ccccc1)C(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)c1cnn(c1C(F)(F)F)Cc1ccccc1
• InChI: InChI=1S/C12H9F3N2O2/c13-12(14,15)10-9(11(18)19)6-16-17(10)7-8-4-2-1-3-5-8/h1-6H,7H2,(H,18,19)
• InChIKey: FKLQICCMYXQQPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-benzyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid
• Synonyms: 1-benzyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD11505439
• PubChem SID: 164313357
• PubChem CID: 28557165

CALCULATED PROPERTIES

• Acid pKa: 3.2993536
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3952763
• LogD (pH = 7.4): -0.84572726
• Log P: 2.5810115
• Molar Refractivity: 72.6814 cm^3
• Polarizability: 22.114695 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132°C
• Hydrophobicity(logP): 2.33

Product Information

• Purity: 95%