1-(1-methyl-4-nitro-1H-pyrazol-3-yl)ethan-1-one

• ChemBase ID: 28316
• Molecular Formular: C6H7N3O3
• Molecular Mass: 169.13808
• Monoisotopic Mass: 169.0487411
• SMILES: c1(c(nn(c1)C)C(=O)C)[N+](=O)[O-]
• Canonical SMILES: Cn1nc(c(c1)[N+](=O)[O-])C(=O)C
• InChI: InChI=1S/C6H7N3O3/c1-4(10)6-5(9(11)12)3-8(2)7-6/h3H,1-2H3
• InChIKey: IPZOMPOVKHIXAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-methyl-4-nitro-1H-pyrazol-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(1-methyl-4-nitropyrazol-3-yl)ethanone
• Synonyms: 1-(1-Methyl-4-nitro-1H-pyrazol-3-yl)ethanone

Database IDs

• MDL Number: MFCD04968840
• PubChem SID: 160991623
• PubChem CID: 7017422

CALCULATED PROPERTIES

• Acid pKa: 13.675837
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.28458786
• LogD (pH = 7.4): 0.28458768
• Log P: 0.28458792
• Molar Refractivity: 52.3169 cm^3
• Polarizability: 14.695702 Å^3
• Polar Surface Area: 80.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false