4-butyl-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione hydrate

• ChemBase ID: 104464
• Molecular Formular: C19H22N2O4
• Molecular Mass: 342.38898
• Monoisotopic Mass: 342.15795719
• SMILES: O.CCCCC1C(=O)N(N(C1=O)c1ccc(O)cc1)c1ccccc1
• Canonical SMILES: CCCCC1C(=O)N(N(C1=O)c1ccc(cc1)O)c1ccccc1.O
• InChI: InChI=1S/C19H20N2O3.H2O/c1-2-3-9-17-18(23)20(14-7-5-4-6-8-14)21(19(17)24)15-10-12-16(22)13-11-15;/h4-8,10-13,17,22H,2-3,9H2,1H3;1H2
• InChIKey: CNDQSXOVEQXJOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butyl-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione hydrate
• IUPAC Traditional name: oxyphenbutazone hydrate; 4-butyl-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione hydrate
• Synonyms: Oxyphenbutazone; OXYPHENBUTAZONE HYDRATE

Database IDs

• CAS Number: 129-20-4; 7081-38-1
• PubChem SID: 162091754
• PubChem CID: 104811
• ATC CODE: S01BC02; M01AA03; M02AA04
• CHEMBL: 1228
• Chemspider ID: 94610
• DrugBank ID: DB03585
• KEGG ID: D08324
• Unique Ingredient Identifier: A7D84513GV
• Wikipedia Title: Oxyphenbutazone

CALCULATED PROPERTIES

• Acid pKa: 4.8666587
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1226108
• LogD (pH = 7.4): 1.8622944
• Log P: 3.8322325
• Molar Refractivity: 90.7392 cm^3
• Polarizability: 35.068504 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 2-8°C

DETAILS

MP Biomedicals - 02156025

Hydrate