1-(4-nitro-1H-pyrazol-1-yl)propan-2-one

• ChemBase ID: 311270
• Molecular Formular: C6H7N3O3
• Molecular Mass: 169.13808
• Monoisotopic Mass: 169.0487411
• SMILES: c1([N+](=O)[O-])cn(nc1)CC(=O)C
• Canonical SMILES: CC(=O)Cn1ncc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C6H7N3O3/c1-5(10)3-8-4-6(2-7-8)9(11)12/h2,4H,3H2,1H3
• InChIKey: PKQRYSOYVRXKOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 32407-65-1
• MDL Number: MFCD00762994

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.1486985
• LogD (pH = 7.4): 0.1486989
• Log P: 0.1486989
• Molar Refractivity: 50.9176 cm^3
• Polarizability: 14.775184 Å^3
• Polar Surface Area: 78.03 Å^2