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

• ChemBase ID: 282938
• Molecular Formular: C7H4F6N2O2
• Molecular Mass: 262.1092792
• Monoisotopic Mass: 262.0176967
• SMILES: c1(c(nn(c1C(F)(F)F)C)C(F)(F)F)C(=O)O
• Canonical SMILES: OC(=O)c1c(nn(c1C(F)(F)F)C)C(F)(F)F
• InChI: InChI=1S/C7H4F6N2O2/c1-15-4(7(11,12)13)2(5(16)17)3(14-15)6(8,9)10/h1H3,(H,16,17)
• InChIKey: OTZATTFWXMXETB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21602448
• PubChem SID: 180668469
• PubChem CID: 73994609

CALCULATED PROPERTIES

• Acid pKa: 3.1714752
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.1838394
• LogD (pH = 7.4): -1.3300955
• Log P: 2.120237
• Molar Refractivity: 53.6705 cm^3
• Polarizability: 14.791604 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Hydrophobicity(logP): 0.473

Product Information

• Purity: 95%