1-(4-methyl-3-nitro-1H-pyrazol-1-yl)butan-2-one

• ChemBase ID: 35248
• Molecular Formular: C8H11N3O3
• Molecular Mass: 197.19124
• Monoisotopic Mass: 197.08004123
• SMILES: c1(c(cn(n1)CC(=O)CC)C)[N+](=O)[O-]
• Canonical SMILES: CCC(=O)Cn1cc(c(n1)[N+](=O)[O-])C
• InChI: InChI=1S/C8H11N3O3/c1-3-7(12)5-10-4-6(2)8(9-10)11(13)14/h4H,3,5H2,1-2H3
• InChIKey: BPFVXLQSUDOQAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methyl-3-nitro-1H-pyrazol-1-yl)butan-2-one
• IUPAC Traditional name: 1-(4-methyl-3-nitropyrazol-1-yl)butan-2-one
• Synonyms: 1-(4-Methyl-3-nitro-1H-pyrazol-1-yl)butan-2-one

Database IDs

• MDL Number: MFCD12027262
• PubChem SID: 160998555
• PubChem CID: 25219637

CALCULATED PROPERTIES

• Acid pKa: 18.215488
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9571136
• LogD (pH = 7.4): 1.9571136
• Log P: 1.9571136
• Molar Refractivity: 61.9034 cm^3
• Polarizability: 18.339184 Å^3
• Polar Surface Area: 80.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false