5-methyl-2-(4-nitrophenyl)-2,3-dihydro-1H-pyrazol-3-one

• ChemBase ID: 110798
• Molecular Formular: C10H9N3O3
• Molecular Mass: 219.19676
• Monoisotopic Mass: 219.06439116
• SMILES: Cc1cc(=O)n([nH]1)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: Cc1cc(=O)n([nH]1)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C10H9N3O3/c1-7-6-10(14)12(11-7)8-2-4-9(5-3-8)13(15)16/h2-6,11H,1H3
• InChIKey: RPUNZAYBJWRPCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-(4-nitrophenyl)-2,3-dihydro-1H-pyrazol-3-one
• IUPAC Traditional name: 5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one
• Synonyms: 1-(p-NITROPHENYL)-3-METHYL-5-PYRAZOLONE

Database IDs

• CAS Number: 6402-09-1
• PubChem SID: 162096204
• PubChem CID: 721996

CALCULATED PROPERTIES

• Acid pKa: 8.2481365
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2161332
• LogD (pH = 7.4): 1.162907
• Log P: 1.216862
• Molar Refractivity: 69.4597 cm^3
• Polarizability: 20.979994 Å^3
• Polar Surface Area: 78.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true