4-butyl-4-hydroxy-1,2-diphenylpyrazolidine-3,5-dione

• ChemBase ID: 170455
• Molecular Formular: C19H20N2O3
• Molecular Mass: 324.3737
• Monoisotopic Mass: 324.14739251
• SMILES: N1(C(=O)C(C(=O)N1c1ccccc1)(CCCC)O)c1ccccc1
• Canonical SMILES: CCCCC1(O)C(=O)N(N(C1=O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C19H20N2O3/c1-2-3-14-19(24)17(22)20(15-10-6-4-7-11-15)21(18(19)23)16-12-8-5-9-13-16/h4-13,24H,2-3,14H2,1H3
• InChIKey: VTEBWXHYBNAYKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butyl-4-hydroxy-1,2-diphenylpyrazolidine-3,5-dione
• IUPAC Traditional name: 4-butyl-4-hydroxy-1,2-diphenylpyrazolidine-3,5-dione
• Synonyms: 4-Butyl-4-hydroxy-1,2-diphenyl-3,5-pyrazolidinedione; 1,2-Diphenyl-4-butyl-4-hydroxypyrazolidine-3,5-dione; NSC 382672; 4-Hydroxy Phenylbutazone

Database IDs

• CAS Number: 16860-43-8
• PubChem SID: 164226365
• PubChem CID: 101102

CALCULATED PROPERTIES

• Acid pKa: 10.595538
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.388369
• LogD (pH = 7.4): 3.388096
• Log P: 3.3883727
• Molar Refractivity: 90.1583 cm^3
• Polarizability: 35.084248 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - H940060

Impurity in the production of Phenylbutazone (P319570)

REFERENCES

• Fricoteaux, R., et al.: J. Pharm. Biomed. Anal., 7, 1585 (1989)
• Segrestaa, J., et al.: Chem. Pharm. Bull., 50, 744 (1989)