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

• ChemBase ID: 231040
• Molecular Formular: C20H20ClN3O
• Molecular Mass: 353.8453
• Monoisotopic Mass: 353.12948996
• SMILES: c1(n(nc(c1)c1ccc(cc1)CCC)c1ccccc1)NC(=O)CCl
• Canonical SMILES: CCCc1ccc(cc1)c1nn(c(c1)NC(=O)CCl)c1ccccc1
• InChI: InChI=1S/C20H20ClN3O/c1-2-6-15-9-11-16(12-10-15)18-13-19(22-20(25)14-21)24(23-18)17-7-4-3-5-8-17/h3-5,7-13H,2,6,14H2,1H3,(H,22,25)
• InChIKey: QISZVXWVXQJFRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03964572
• PubChem SID: 164286950
• PubChem CID: 2384297

CALCULATED PROPERTIES

• Acid pKa: 12.789005
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.3590097
• LogD (pH = 7.4): 5.3590417
• Log P: 5.359044
• Molar Refractivity: 102.2966 cm^3
• Polarizability: 40.521084 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.89

Product Information

• Purity: 95%