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

• ChemBase ID: 100488
• Molecular Formular: C7H7F3N2O
• Molecular Mass: 192.1384896
• Monoisotopic Mass: 192.05104751
• SMILES: n1(c(cc(n1)C(F)(F)F)C)C(=O)C
• Canonical SMILES: CC(=O)n1nc(cc1C)C(F)(F)F
• InChI: InChI=1S/C7H7F3N2O/c1-4-3-6(7(8,9)10)11-12(4)5(2)13/h3H,1-2H3
• InChIKey: VLFSEIYWMBKMHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00153637
• PubChem SID: 162086315
• PubChem CID: 2735859

CALCULATED PROPERTIES

• Acid pKa: 19.096884
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0604991
• LogD (pH = 7.4): 1.0604991
• Log P: 1.0604991
• Molar Refractivity: 39.7671 cm^3
• Polarizability: 14.083181 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant