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

• ChemBase ID: 233247
• Molecular Formular: C13H14ClN3O
• Molecular Mass: 263.72276
• Monoisotopic Mass: 263.08253976
• SMILES: n1(nc(c(c1C)NC(=O)CCl)C)c1ccccc1
• Canonical SMILES: ClCC(=O)Nc1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C13H14ClN3O/c1-9-13(15-12(18)8-14)10(2)17(16-9)11-6-4-3-5-7-11/h3-7H,8H2,1-2H3,(H,15,18)
• InChIKey: NZZOTUMBWBHBJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 92026-64-7
• MDL Number: MFCD00850401
• PubChem SID: 164289157
• PubChem CID: 2452200

CALCULATED PROPERTIES

• Acid pKa: 11.376549
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.16475
• LogD (pH = 7.4): 2.1650026
• Log P: 2.16505
• Molar Refractivity: 73.7771 cm^3
• Polarizability: 27.633247 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 1.473

Product Information

• Purity: 95%