1-(5-methyl-3-nitro-1H-pyrazol-1-yl)propan-2-one

• ChemBase ID: 311268
• Molecular Formular: C7H9N3O3
• Molecular Mass: 183.16466
• Monoisotopic Mass: 183.06439116
• SMILES: c1(nn(c(c1)C)CC(=O)C)[N+](=O)[O-]
• Canonical SMILES: CC(=O)Cn1nc(cc1C)[N+](=O)[O-]
• InChI: InChI=1S/C7H9N3O3/c1-5-3-7(10(12)13)8-9(5)4-6(2)11/h3H,4H2,1-2H3
• InChIKey: QPBIALMZSYFKER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-methyl-3-nitro-1H-pyrazol-1-yl)propan-2-one
• IUPAC Traditional name: 1-(5-methyl-3-nitropyrazol-1-yl)propan-2-one
• Synonyms: 1-(5-methyl-3-nitro-1H-pyrazol-1-yl)acetone

Database IDs

• CAS Number: 957511-87-4
• MDL Number: MFCD01243523

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.94271773
• LogD (pH = 7.4): 0.94271773
• Log P: 0.94271773
• Molar Refractivity: 56.3808 cm^3
• Polarizability: 16.521845 Å^3
• Polar Surface Area: 78.03 Å^2