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

• ChemBase ID: 234438
• Molecular Formular: C19H18ClN3O
• Molecular Mass: 339.81872
• Monoisotopic Mass: 339.11383989
• SMILES: c1(n(nc(c1)c1cc(cc(c1)C)C)c1ccccc1)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1cc(nn1c1ccccc1)c1cc(C)cc(c1)C
• InChI: InChI=1S/C19H18ClN3O/c1-13-8-14(2)10-15(9-13)17-11-18(21-19(24)12-20)23(22-17)16-6-4-3-5-7-16/h3-11H,12H2,1-2H3,(H,21,24)
• InChIKey: IMQURDZVJPQEQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05270858
• PubChem SID: 164290348
• PubChem CID: 2103973

CALCULATED PROPERTIES

• Acid pKa: 12.788662
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.9832964
• LogD (pH = 7.4): 4.983326
• Log P: 4.983328
• Molar Refractivity: 98.1358 cm^3
• Polarizability: 38.598103 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.331

Product Information

• Purity: 95%