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

• ChemBase ID: 94556
• Molecular Formular: C7H6F3N3O3
• Molecular Mass: 237.1360496
• Monoisotopic Mass: 237.03612573
• SMILES: n1(nc(c(c1C(F)(F)F)[N+](=O)[O-])C)C(=O)C
• Canonical SMILES: [O-][N+](=O)c1c(C)nn(c1C(F)(F)F)C(=O)C
• InChI: InChI=1S/C7H6F3N3O3/c1-3-5(13(15)16)6(7(8,9)10)12(11-3)4(2)14/h1-2H3
• InChIKey: BZTAPLFYRDPBPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01320690
• PubChem SID: 162081210
• PubChem CID: 40418353

CALCULATED PROPERTIES

• Acid pKa: 18.805504
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.46644288
• LogD (pH = 7.4): 0.46644288
• Log P: 0.46644288
• Molar Refractivity: 46.7831 cm^3
• Polarizability: 16.2829 Å^3
• Polar Surface Area: 80.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant