1-[4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethan-1-one

• ChemBase ID: 93181
• Molecular Formular: C7H6ClF3N2O
• Molecular Mass: 226.5835496
• Monoisotopic Mass: 226.01207516
• SMILES: n1(C(=O)C)c(c(Cl)c(n1)C(F)(F)F)C
• Canonical SMILES: Clc1c(C)n(nc1C(F)(F)F)C(=O)C
• InChI: InChI=1S/C7H6ClF3N2O/c1-3-5(8)6(7(9,10)11)12-13(3)4(2)14/h1-2H3
• InChIKey: NERAROFZQWLXHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
• Synonyms: 1-Acetyl-4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazole

Database IDs

• MDL Number: MFCD00153623
• PubChem SID: 162079866
• PubChem CID: 2735842

CALCULATED PROPERTIES

• Acid pKa: 19.110678
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6645437
• LogD (pH = 7.4): 1.6645437
• Log P: 1.6645437
• Molar Refractivity: 44.5719 cm^3
• Polarizability: 16.13549 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant