1,5-dimethyl-4-[(2H3)methylamino]-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase ID: 173249
• Molecular Formular: C12H15N3O
• Molecular Mass: 217.267
• Monoisotopic Mass: 217.12151212
• SMILES: c1(=O)c(c(n(n1c1ccccc1)C)C)NC
• Canonical SMILES: CNc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C12H15N3O/c1-9-11(13-2)12(16)15(14(9)3)10-7-5-4-6-8-10/h4-8,13H,1-3H3
• InChIKey: JILCEWWZTBBOFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dimethyl-4-[(^2H₃)methylamino]-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC Traditional name: 1,5-dimethyl-4-[(^2H₃)methylamino]-2-phenylpyrazol-3-one
• Synonyms: 1,2-Dihydro-1,5-dimethyl-4-(methylamino-d3)-2-phenyl-3H-pyrazol-3-one; 4-Methylaminophenazone-d3; 4-Monomethylaminoantipyrine-d3; N-(Methyl-d3)-4-aminoantipyrine; Noramidopyrine-d3; Noraminopyrine-d3; 4-Methylamino-d3 Antipyrine

Database IDs

• PubChem SID: 164229159
• PubChem CID: 71750177

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.76752204
• LogD (pH = 7.4): 0.76754665
• Log P: 0.76754695
• Molar Refractivity: 64.8163 cm^3
• Polarizability: 23.869734 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Yellow Low Melting Waxy Solid
• Melting Point: 49-52°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - M285602

A labelled metabolite of Dipyrone, a nonsteroidal anti-inflammatory drug.

REFERENCES

• Kujubu, D., et al.: J. Biol. Chem., 266, 12866 (1991)
• Campos, C., et al.: Eur. J. Pharm., 378, 339 (1991)
• Michaux, C., et al.: Eur. J. Med. Chem., 40, 1316 (1991)