1,5-dimethyl-2-phenyl-4-(propan-2-yl)-2,3-dihydro-1H-pyrazol-3-one

• ChemBase ID: 130324
• Molecular Formular: C14H18N2O
• Molecular Mass: 230.30552
• Monoisotopic Mass: 230.14191321
• SMILES: O=c1c(c(n(n1c1ccccc1)C)C)C(C)C
• Canonical SMILES: CC(c1c(C)n(n(c1=O)c1ccccc1)C)C
• InChI: InChI=1S/C14H18N2O/c1-10(2)13-11(3)15(4)16(14(13)17)12-8-6-5-7-9-12/h5-10H,1-4H3
• InChIKey: PXWLVJLKJGVOKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dimethyl-2-phenyl-4-(propan-2-yl)-2,3-dihydro-1H-pyrazol-3-one
• IUPAC Traditional name: demex
• Synonyms: Propyphenazone; 1,2-Dihydro-1,5-dimethyl-4-(1-methylethyl)-2-phenyl-3H-pyrazol-3-one; 1-Phenyl-2,3-dimethyl-4-isopropyl-3-pyrazolin-5-one; 4-Isopropyl-2,3-dimethyl-1-phenyl-3-pyrazolin-5-one; 4-Isopropylantipyrine; 4-Isopropylphenazone; Arantil P; Budirol; Causyth; Cibalgina; Eufibron; Isopropchin; Isopropylantipyrin; Isopropylantipyrine; Isopropylphenazone; Isopropyrine; Larodon; Propyfenazone

Database IDs

• CAS Number: 479-92-5
• PubChem SID: 162224603
• PubChem CID: 3778
• CHEBI ID: 135538
• ATC CODE: N02BB04
• CHEMBL: 28318
• Chemspider ID: 3646
• Unique Ingredient Identifier: OED8FV75PY
• Wikipedia Title: Propyphenazone

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3461022
• LogD (pH = 7.4): 2.34611
• Log P: 2.34611
• Molar Refractivity: 69.9235 cm^3
• Polarizability: 26.42306 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: White Solid
• Melting Point: 88-90°C

Safety Information

• Storage Condition: Refrigerator

Pharmacology Properties

• Admin Routes: Oral

DETAILS

Toronto Research Chemicals - P838380

Analgesic; antipyretic; anti-inflammatory.

REFERENCES

• Ertl, P., et al.: J. Med. Chem., 43, 3714 (2000)
• Sun, C., et al.: J. Pharm. Sci., 93, 646 (2000)