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

• ChemBase ID: 232006
• Molecular Formular: C20H20ClN3O
• Molecular Mass: 353.8453
• Monoisotopic Mass: 353.12948996
• SMILES: c1(n(nc(c1)c1cc(c(cc1C)C)C)c1ccccc1)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1cc(nn1c1ccccc1)c1cc(C)c(cc1C)C
• InChI: InChI=1S/C20H20ClN3O/c1-13-9-15(3)17(10-14(13)2)18-11-19(22-20(25)12-21)24(23-18)16-7-5-4-6-8-16/h4-11H,12H2,1-3H3,(H,22,25)
• InChIKey: VRDYYORJHUSZED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04610454
• PubChem SID: 164287916
• PubChem CID: 2453586

CALCULATED PROPERTIES

• Acid pKa: 12.788535
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.4967146
• LogD (pH = 7.4): 5.496747
• Log P: 5.4967494
• Molar Refractivity: 103.177 cm^3
• Polarizability: 40.36234 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.48

Product Information

• Purity: 95%