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

• ChemBase ID: 233780
• Molecular Formular: C19H18ClN3O
• Molecular Mass: 339.81872
• Monoisotopic Mass: 339.11383989
• SMILES: c1(n(nc(c1)c1c(ccc(c1)C)C)c1ccccc1)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1cc(nn1c1ccccc1)c1cc(C)ccc1C
• InChI: InChI=1S/C19H18ClN3O/c1-13-8-9-14(2)16(10-13)17-11-18(21-19(24)12-20)23(22-17)15-6-4-3-5-7-15/h3-11H,12H2,1-2H3,(H,21,24)
• InChIKey: HDBDWVJFZFZESW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05262968
• PubChem SID: 164289690
• PubChem CID: 2113070

CALCULATED PROPERTIES

• Acid pKa: 12.788286
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.983296
• LogD (pH = 7.4): 4.983326
• Log P: 4.983328
• Molar Refractivity: 98.1358 cm^3
• Polarizability: 38.597706 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.031

Product Information

• Purity: 95%