5-oxo-1-phenylpyrazolidine-3-carboxylic acid

• ChemBase ID: 110998
• Molecular Formular: C10H10N2O3
• Molecular Mass: 206.198
• Monoisotopic Mass: 206.06914219
• SMILES: OC(=O)C1CC(=O)N(N1)c1ccccc1
• Canonical SMILES: OC(=O)C1NN(C(=O)C1)c1ccccc1
• InChI: InChI=1S/C10H10N2O3/c13-9-6-8(10(14)15)11-12(9)7-4-2-1-3-5-7/h1-5,8,11H,6H2,(H,14,15)
• InChIKey: ZYXOZGMXIZPGJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxo-1-phenylpyrazolidine-3-carboxylic acid
• IUPAC Traditional name: 5-oxo-1-phenylpyrazolidine-3-carboxylic acid
• Synonyms: 1-PHENYL-3-CARBOXY-5-PYRAZOLIDONE

Database IDs

• PubChem SID: 162106440
• PubChem CID: 23344443

CALCULATED PROPERTIES

• Acid pKa: 3.801379
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2940475
• LogD (pH = 7.4): -2.8549263
• Log P: 0.40682793
• Molar Refractivity: 61.922 cm^3
• Polarizability: 20.149427 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true