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

• ChemBase ID: 310735
• Molecular Formular: C6H7N3O3
• Molecular Mass: 169.13808
• Monoisotopic Mass: 169.0487411
• SMILES: c1([N+](=O)[O-])nn(cc1)CC(=O)C
• Canonical SMILES: CC(=O)Cn1ccc(n1)[N+](=O)[O-]
• InChI: InChI=1S/C6H7N3O3/c1-5(10)4-8-3-2-6(7-8)9(11)12/h2-3H,4H2,1H3
• InChIKey: RIBGYLUDUASCIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 131394-08-6
• MDL Number: MFCD00459729

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.74315643
• LogD (pH = 7.4): 0.74315643
• Log P: 0.74315643
• Molar Refractivity: 51.2311 cm^3
• Polarizability: 14.783393 Å^3
• Polar Surface Area: 78.03 Å^2