1-(2H3)methyl-5-methyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 169369
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: c1cc(ccc1)n1c(=O)c(c(n1C)C)C=O
• Canonical SMILES: O=Cc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C12H12N2O2/c1-9-11(8-15)12(16)14(13(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3
• InChIKey: QFYZFYDOEJZMDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(^2H₃)methyl-5-methyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 1-(^2H₃)methyl-5-methyl-3-oxo-2-phenylpyrazole-4-carbaldehyde
• Synonyms: 2,3-Dihydro-1-(methyl-d3)-5-methyl-3-oxo-2-phenyl-1H-pyrazole-4-carboxaldehyde; Antipyraldehyde-d3; 2-(Methyl-d3)-3-methyl-4-formyl-1-phenyl-5-pyrazolone; 1-(Methyl-d3)-5-methyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxaldehyde; 2-(Methyl-d3)-3-methyl-5-oxo-1-phenyl-3-pyrazoline-4-carboxaldehyde; 4-Antipyrinecarboxaldehyde-d3; 4-Formyl-2-(methyl-d3)-3-methyl-1-phenyl-3-pyrazolin-5-one; 4-Formyl-2-(methyl-d3)-3-methyl-1-phenyl-3-pyrazoline-5-one; NSC 60408-d3; 4-Formyl Antipyrine-d3

Database IDs

• PubChem SID: 162263501
• PubChem CID: 71316934

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6475986
• LogD (pH = 7.4): 0.6475987
• Log P: 0.6475987
• Molar Refractivity: 61.5657 cm^3
• Polarizability: 22.812605 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - F696852

A labelled derivative of the analgesic drug Antipyrene (A697500) with antiviral activity.

REFERENCES

• Evstropov, A.N. et al.: Khim.-Farmat. Zhur., 26, 50 (1992)
• Venkatasubban, K.S. et al.: Spec. Lett., 30, 1685 (1992)