2-chloro-N-[3-(4-methylphenyl)-1-phenyl-1H-pyrazol-5-yl]acetamide

• ChemBase ID: 231993
• Molecular Formular: C18H16ClN3O
• Molecular Mass: 325.79214
• Monoisotopic Mass: 325.09818983
• SMILES: c1(n(nc(c1)c1ccc(cc1)C)c1ccccc1)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1cc(nn1c1ccccc1)c1ccc(cc1)C
• InChI: InChI=1S/C18H16ClN3O/c1-13-7-9-14(10-8-13)16-11-17(20-18(23)12-19)22(21-16)15-5-3-2-4-6-15/h2-11H,12H2,1H3,(H,20,23)
• InChIKey: RFGPJLHZNCTJPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[3-(4-methylphenyl)-1-phenyl-1H-pyrazol-5-yl]acetamide
• IUPAC Traditional name: 2-chloro-N-[5-(4-methylphenyl)-2-phenylpyrazol-3-yl]acetamide
• Synonyms: 2-Chloro-N-(2-phenyl-5-p-tolyl-2H-pyrazol-3-yl)-acetamide

Database IDs

• MDL Number: MFCD04610450
• PubChem SID: 164287903
• PubChem CID: 2453580

CALCULATED PROPERTIES

• Acid pKa: 12.789031
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.469872
• LogD (pH = 7.4): 4.4699044
• Log P: 4.469907
• Molar Refractivity: 93.0946 cm^3
• Polarizability: 36.83117 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): 4.832

Product Information

• Purity: 95%