4-(3-oxobutyl)-1,2-diphenylpyrazolidine-3,5-dione

• ChemBase ID: 172037
• Molecular Formular: C19H18N2O3
• Molecular Mass: 322.35782
• Monoisotopic Mass: 322.13174245
• SMILES: C1(=O)C(C(=O)N(N1c1ccccc1)c1ccccc1)CCC(=O)C
• Canonical SMILES: CC(=O)CCC1C(=O)N(N(C1=O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C19H18N2O3/c1-14(22)12-13-17-18(23)20(15-8-4-2-5-9-15)21(19(17)24)16-10-6-3-7-11-16/h2-11,17H,12-13H2,1H3
• InChIKey: LGYTZKPVOAIUKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-oxobutyl)-1,2-diphenylpyrazolidine-3,5-dione
• IUPAC Traditional name: kebuzone
• Synonyms: 4-(3-Oxobutyl)-1,2-diphenyl-3,5-pyrazolidinedione; 1,2-Diphenyl-4-(2-acetylethyl)pyrazolidine-3,5-dione; Chebutan; Chepirol; Chetazol; Chetazolidin; Chetil; Chetopir; Copirene; Ejor; Gammachetone; KPB; Ketanol; Ketason; Ketazon; Ketazone; Ketophenylbutazone; Pecnon; Phloguron; Recheton; Reuchetal; γ-Ketazone; γ-Ketophenylbutazone; γ-Oxophenylbutazone; Kebuzone

Database IDs

• CAS Number: 853-34-9
• PubChem SID: 164227947
• PubChem CID: 3824

CALCULATED PROPERTIES

• Acid pKa: 4.1666923
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4163206
• LogD (pH = 7.4): 0.6319444
• Log P: 2.7006128
• Molar Refractivity: 89.3738 cm^3
• Polarizability: 34.539177 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - K155300

Antirheumatic.

REFERENCES

• Nemecek., et al.: Arzneim.-Forsch., 16, 1339 (1966)