N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)(2H3)acetamide

• ChemBase ID: 158855
• Molecular Formular: C13H15N3O2
• Molecular Mass: 245.2771
• Monoisotopic Mass: 245.11642674
• SMILES: c1(c(n(n(c1=O)c1ccccc1)C)C)NC(=O)C
• Canonical SMILES: CC(=O)Nc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C13H15N3O2/c1-9-12(14-10(2)17)13(18)16(15(9)3)11-7-5-4-6-8-11/h4-8H,1-3H3,(H,14,17)
• InChIKey: OIAGWXKSCXPNNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)(^2H₃)acetamide
• IUPAC Traditional name: N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)(^2H₃)acetamide
• Synonyms: N-(2,3-Dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)acetamide-d3; 4-(N-Acetylamino-d3)antipyrine; 4-(Acetylamino-d3)phenazone; Acetylaminoantipyrine-d3; N-(Acetyl-d3)-4-aminoantipyrine; N-(Acetyl-d3)-4-aminophenazone; N-Antipyrinylacetamide-d3; NSC 331807-d3; 4-Acetamido Antipyrine-d3

Database IDs

• PubChem SID: 162252990
• PubChem CID: 12438769

CALCULATED PROPERTIES

• Acid pKa: 12.5191555
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.15381297
• LogD (pH = 7.4): 0.15381026
• Log P: 0.15381318
• Molar Refractivity: 69.4855 cm^3
• Polarizability: 25.7951 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Off-White Solid
• Melting Point: 196-198°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - A141502

A labelled metabolite of Metamizol. Metabolism of Metamizol in early stages of the incubated hen's egg.

REFERENCES

• Brunstrom, B., et al.: Arch. Toxicol., 57, 69 (1985)
• Lorr, N., et al.: Biochem. Pharmacol., 36, 3059 (1985)
• Niwa, T., et al.: Xenobiotica, 29, 187 (1985)
• Niwa, T., et al.: Biol. Pharm. Bull., 23, 498 (1985)