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

• ChemBase ID: 160746
• Molecular Formular: C11H12N2O
• Molecular Mass: 188.22578
• Monoisotopic Mass: 188.09496301
• SMILES: c1(=O)cc(n(n1c1ccccc1)C)C
• Canonical SMILES: O=c1cc(n(n1c1ccccc1)C)C
• InChI: InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3
• InChIKey: VEQOALNAAJBPNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(^2H₃)methyl-5-methyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC Traditional name: 1-(^2H₃)methyl-5-methyl-2-phenylpyrazol-3-one
• Synonyms: 1,2-Dihydro-1,5-dimethyl-2-phenyl-3H-pyrazol-3-one; 2-Trideuteromethyl-3-methyl-1-phenyl-3-pyrazolin-5-one; Analgesine; Anodynine; Sedatine; Parodyne; Phenazon; Phenazone; Antipyrine

Database IDs

• CAS Number: 60-80-0
• PubChem SID: 162254881
• PubChem CID: 46780464

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2189686
• LogD (pH = 7.4): 1.2189718
• Log P: 1.2189718
• Molar Refractivity: 56.4168 cm^3
• Polarizability: 20.892706 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Alcohol; Water
• Apperance: White Powder
• Melting Point: 111-113°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - A697500

Analgesic.

REFERENCES

• Vessel, E.S., et al.: Clin. Pharm. Ther., 26, 275 (1979)
• Farrell, G.C., et al.: Br. J. Clin. Pharmacol., 18, 559 (1979)