1-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)propan-2-one

• ChemBase ID: 311273
• Molecular Formular: C8H11N3O3
• Molecular Mass: 197.19124
• Monoisotopic Mass: 197.08004123
• SMILES: c1(c(n(nc1C)CC(=O)C)C)[N+](=O)[O-]
• Canonical SMILES: CC(=O)Cn1nc(c(c1C)[N+](=O)[O-])C
• InChI: InChI=1S/C8H11N3O3/c1-5(12)4-10-7(3)8(11(13)14)6(2)9-10/h4H2,1-3H3
• InChIKey: VJZWEQIULJNRTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)propan-2-one
• IUPAC Traditional name: 1-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-one
• Synonyms: 1-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)acetone

Database IDs

• CAS Number: 1002651-00-4
• MDL Number: MFCD03885073

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.47960204
• LogD (pH = 7.4): 0.47963002
• Log P: 0.47963038
• Molar Refractivity: 60.6588 cm^3
• Polarizability: 18.255844 Å^3
• Polar Surface Area: 78.03 Å^2