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

• ChemBase ID: 240405
• Molecular Formular: C23H24ClN3O
• Molecular Mass: 393.90916
• Monoisotopic Mass: 393.16079008
• SMILES: c1(n(nc(c1)c1ccc(cc1)C1CCCCC1)c1ccccc1)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1cc(nn1c1ccccc1)c1ccc(cc1)C1CCCCC1
• InChI: InChI=1S/C23H24ClN3O/c24-16-23(28)25-22-15-21(26-27(22)20-9-5-2-6-10-20)19-13-11-18(12-14-19)17-7-3-1-4-8-17/h2,5-6,9-15,17H,1,3-4,7-8,16H2,(H,25,28)
• InChIKey: RZPAZGDRGPDLCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06360002
• PubChem SID: 164296315
• PubChem CID: 2529559

CALCULATED PROPERTIES

• Acid pKa: 12.788979
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.0714407
• LogD (pH = 7.4): 6.071472
• Log P: 6.0714746
• Molar Refractivity: 114.245 cm^3
• Polarizability: 45.32003 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 6.953

Product Information

• Purity: 95%