4-amino-1-(2H3)methyl-5-methyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase ID: 160391
• Molecular Formular: C11H13N3O
• Molecular Mass: 203.24042
• Monoisotopic Mass: 203.10586205
• SMILES: c1(=O)c(c(n(n1c1ccccc1)C)C)N
• Canonical SMILES: Nc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3
• InChIKey: RLFWWDJHLFCNIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1-(^2H₃)methyl-5-methyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC Traditional name: 4-amino-1-(^2H₃)methyl-5-methyl-2-phenylpyrazol-3-one
• Synonyms: 4-Amino-1,2-dihydro-1,5-(dimethyl-d3)-2-phenyl-3H-pyrazol-3-one; 4-Aminoantipyrine-d3; (2,3-Dihydro-1,5-(dimethyl-d3)-3-oxo-2-phenyl-1H-pyrazol-4-yl)amine; 1,2-Dihydro-1,5-(dimethyl-d3)-2-phenyl-4-amino-3H-pyrazol-3-one; Aminoazophene-d3; Ampyrone-d3; Metapirazone-d3; NSC 60242-d3; Solvapyrin A-d3; 4-Aminophenazone-d3

Database IDs

• PubChem SID: 162254526
• PubChem CID: 71313332

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.33496395
• LogD (pH = 7.4): 0.33496654
• Log P: 0.33496657
• Molar Refractivity: 60.0417 cm^3
• Polarizability: 22.02903 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A621002

A labelled metabolite of aminopyrine, having both analgesic and anti-inflammatory properties.

REFERENCES

• Alhadeff, E., et al.: App. Biochem. Biotechnol., 146, 129 (2008)
• Zhou, Z., et al.: J. Agric. Food Chem., 57, 8722 (2008)
• Hollender, J., et al.: Environ. Sci. Technol., 43, 7862 (2008)