5-(4-methoxyphenyl)pyrazolidin-3-one

• ChemBase ID: 120795
• Molecular Formular: C10H12N2O2
• Molecular Mass: 192.21448
• Monoisotopic Mass: 192.08987763
• SMILES: N1NC(=O)CC1c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1NNC(=O)C1
• InChI: InChI=1S/C10H12N2O2/c1-14-8-4-2-7(3-5-8)9-6-10(13)12-11-9/h2-5,9,11H,6H2,1H3,(H,12,13)
• InChIKey: KEZKHFASBRGVMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methoxyphenyl)pyrazolidin-3-one
• IUPAC Traditional name: 5-(4-methoxyphenyl)pyrazolidin-3-one
• Synonyms: 5-(4-methoxyphenyl)pyrazolidin-3-one

Database IDs

• PubChem SID: 162215148
• PubChem CID: 487894

CALCULATED PROPERTIES

• LogD (pH = 7.4): 0.46171162
• Log P: 0.46182272
• Molar Refractivity: 62.1638 cm^3
• Polarizability: 20.27789 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 10.978963
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.4611332