1-phenylpyrazolidine-3,5-dione

• ChemBase ID: 268770
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: N1(C(=O)CC(=O)N1)c1ccccc1
• Canonical SMILES: O=C1CC(=O)NN1c1ccccc1
• InChI: InChI=1S/C9H8N2O2/c12-8-6-9(13)11(10-8)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,12)
• InChIKey: JHRGJMLMFWJXOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenylpyrazolidine-3,5-dione
• IUPAC Traditional name: 1-phenylpyrazolidine-3,5-dione
• Synonyms: 1-phenylpyrazolidine-3,5-dione

Database IDs

• MDL Number: MFCD00461241
• PubChem SID: 164324680
• PubChem CID: 268117

CALCULATED PROPERTIES

• Acid pKa: 3.7952173
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3216319
• LogD (pH = 7.4): -2.6673021
• Log P: 0.37747097
• Molar Refractivity: 45.7065 cm^3
• Polarizability: 17.551973 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C
• Hydrophobicity(logP): -0.13

Product Information

• Purity: 95%