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

• ChemBase ID: 94558
• Molecular Formular: C12H8F3N3O3
• Molecular Mass: 299.2054296
• Monoisotopic Mass: 299.05177579
• SMILES: n1c(c2ccccc2)c(c(n1C(=O)C)C(F)(F)F)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1c(nn(c1C(F)(F)F)C(=O)C)c1ccccc1
• InChI: InChI=1S/C12H8F3N3O3/c1-7(19)17-11(12(13,14)15)10(18(20)21)9(16-17)8-5-3-2-4-6-8/h2-6H,1H3
• InChIKey: SJVMBPNOGVYEFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01320689
• PubChem SID: 162081212
• PubChem CID: 40418352

CALCULATED PROPERTIES

• Acid pKa: 18.77432
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3681483
• LogD (pH = 7.4): 2.3681483
• Log P: 2.3681483
• Molar Refractivity: 66.9558 cm^3
• Polarizability: 24.954678 Å^3
• Polar Surface Area: 80.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant