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

• ChemBase ID: 60317
• Molecular Formular: C8H11N3O3
• Molecular Mass: 197.19124
• Monoisotopic Mass: 197.08004123
• SMILES: n1(cc(cn1)[N+](=O)[O-])CC(C(=O)C)C
• Canonical SMILES: CC(=O)C(Cn1ncc(c1)[N+](=O)[O-])C
• InChI: InChI=1S/C8H11N3O3/c1-6(7(2)12)4-10-5-8(3-9-10)11(13)14/h3,5-6H,4H2,1-2H3
• InChIKey: XUYUKRNZHMMHIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08457674
• PubChem SID: 162026058
• PubChem CID: 16490815

CALCULATED PROPERTIES

• Acid pKa: 19.007557
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.92869663
• LogD (pH = 7.4): 0.9286979
• Log P: 0.9286979
• Molar Refractivity: 61.1957 cm^3
• Polarizability: 18.401852 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