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

• ChemBase ID: 26945
• Molecular Formular: C13H14ClN3O2
• Molecular Mass: 279.72216
• Monoisotopic Mass: 279.07745438
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C13H14ClN3O2/c1-9-12(15-11(18)8-14)13(19)17(16(9)2)10-6-4-3-5-7-10/h3-7H,8H2,1-2H3,(H,15,18)
• InChIKey: FFEHHJFDJVQCCX-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)acetamide
• IUPAC Traditional name: 2-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
• Synonyms: 2-Chloro-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)acetamide

Database IDs

• MDL Number: MFCD00020781
• PubChem SID: 160990252
• PubChem CID: 246658

CALCULATED PROPERTIES

• Acid pKa: 12.324598
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6911569
• LogD (pH = 7.4): 0.6911524
• Log P: 0.691157
• Molar Refractivity: 74.2387 cm^3
• Polarizability: 27.656883 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false