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

• ChemBase ID: 72350
• Molecular Formular: C14H16ClN3O2
• Molecular Mass: 293.74874
• Monoisotopic Mass: 293.09310445
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)NC(=O)C(Cl)C
• Canonical SMILES: O=C(C(Cl)C)Nc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C14H16ClN3O2/c1-9(15)13(19)16-12-10(2)17(3)18(14(12)20)11-7-5-4-6-8-11/h4-9H,1-3H3,(H,16,19)
• InChIKey: MORLKTUKTJISOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)propanamide
• IUPAC Traditional name: 2-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
• Synonyms: 2-Chloro-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)propanamide

Database IDs

• PubChem SID: 162104124
• PubChem CID: 4583375

CALCULATED PROPERTIES

• Acid pKa: 12.293036
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2599212
• LogD (pH = 7.4): 1.2599163
• Log P: 1.2599212
• Molar Refractivity: 78.7326 cm^3
• Polarizability: 29.489323 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT