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

• ChemBase ID: 277791
• Molecular Formular: C6H2F6N2O2
• Molecular Mass: 248.0826992
• Monoisotopic Mass: 248.00204663
• SMILES: c1(c([nH]nc1C(F)(F)F)C(F)(F)F)C(=O)O
• Canonical SMILES: OC(=O)c1c([nH]nc1C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C6H2F6N2O2/c7-5(8,9)2-1(4(15)16)3(14-13-2)6(10,11)12/h(H,13,14)(H,15,16)
• InChIKey: FWWATELKMKWQKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19686533
• PubChem SID: 164333701
• PubChem CID: 54594757

CALCULATED PROPERTIES

• Acid pKa: 3.1746783
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.30164272
• LogD (pH = 7.4): -1.4140806
• Log P: 1.9965612
• Molar Refractivity: 38.4545 cm^3
• Polarizability: 13.177726 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 255 - 257°C
• Hydrophobicity(logP): 1.032

Product Information

• Purity: 95%