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

• ChemBase ID: 94557
• Molecular Formular: C7H7F3N2O
• Molecular Mass: 192.1384896
• Monoisotopic Mass: 192.05104751
• SMILES: n1(c(cc(n1)C)C(F)(F)F)C(=O)C
• Canonical SMILES: Cc1nn(c(c1)C(F)(F)F)C(=O)C
• InChI: InChI=1S/C7H7F3N2O/c1-4-3-6(7(8,9)10)12(11-4)5(2)13/h3H,1-2H3
• InChIKey: RUGRZCHZBMXLKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00153636
• PubChem SID: 162081211
• PubChem CID: 26985226

CALCULATED PROPERTIES

• Acid pKa: 18.99202
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.5264583
• LogD (pH = 7.4): 0.5264587
• Log P: 0.5264587
• Molar Refractivity: 39.4584 cm^3
• Polarizability: 14.08059 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant