1-[3,5-bis(trifluoromethyl)-1H-pyrazol-1-yl]ethan-1-one

• ChemBase ID: 100479
• Molecular Formular: C7H4F6N2O
• Molecular Mass: 246.1098792
• Monoisotopic Mass: 246.02278208
• SMILES: n1(nc(C(F)(F)F)cc1C(F)(F)F)C(=O)C
• Canonical SMILES: CC(=O)n1nc(cc1C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C7H4F6N2O/c1-3(16)15-5(7(11,12)13)2-4(14-15)6(8,9)10/h2H,1H3
• InChIKey: NVCMVWSRHPQCLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3,5-bis(trifluoromethyl)-1H-pyrazol-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[3,5-bis(trifluoromethyl)pyrazol-1-yl]ethanone
• Synonyms: 1-Acetyl-3,5-bis(trifluoromethyl)-1H-pyrazole

Database IDs

• MDL Number: MFCD00153613
• PubChem SID: 162086548
• PubChem CID: 2735834

CALCULATED PROPERTIES

• Acid pKa: 18.855988
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6587874
• LogD (pH = 7.4): 1.6587874
• Log P: 1.6587874
• Molar Refractivity: 40.4686 cm^3
• Polarizability: 14.213264 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant