1-phenyl-3,5-bis(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 282941
• Molecular Formular: C12H6F6N2O2
• Molecular Mass: 324.1786592
• Monoisotopic Mass: 324.03334676
• SMILES: c1(c(c(nn1c1ccccc1)C(F)(F)F)C(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)c1c(n(nc1C(F)(F)F)c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C12H6F6N2O2/c13-11(14,15)8-7(10(21)22)9(12(16,17)18)20(19-8)6-4-2-1-3-5-6/h1-5H,(H,21,22)
• InChIKey: KECJVGYDHQSYFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-3,5-bis(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-phenyl-3,5-bis(trifluoromethyl)pyrazole-4-carboxylic acid
• Synonyms: 1-phenyl-3,5-bis(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD21602449
• PubChem SID: 180668472
• PubChem CID: 72040568

CALCULATED PROPERTIES

• Acid pKa: 3.1627138
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4659433
• LogD (pH = 7.4): 0.32641947
• Log P: 3.7781956
• Molar Refractivity: 63.1288 cm^3
• Polarizability: 22.578667 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Hydrophobicity(logP): 2.412

Product Information

• Purity: 95%