N-[3-(4-butylphenyl)-1-phenyl-1H-pyrazol-5-yl]-2-chloroacetamide

• ChemBase ID: 240330
• Molecular Formular: C21H22ClN3O
• Molecular Mass: 367.87188
• Monoisotopic Mass: 367.14514002
• SMILES: c1(n(nc(c1)c1ccc(cc1)CCCC)c1ccccc1)NC(=O)CCl
• Canonical SMILES: CCCCc1ccc(cc1)c1nn(c(c1)NC(=O)CCl)c1ccccc1
• InChI: InChI=1S/C21H22ClN3O/c1-2-3-7-16-10-12-17(13-11-16)19-14-20(23-21(26)15-22)25(24-19)18-8-5-4-6-9-18/h4-6,8-14H,2-3,7,15H2,1H3,(H,23,26)
• InChIKey: VEZWLYCLSCMUJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-butylphenyl)-1-phenyl-1H-pyrazol-5-yl]-2-chloroacetamide
• IUPAC Traditional name: N-[5-(4-butylphenyl)-2-phenylpyrazol-3-yl]-2-chloroacetamide
• Synonyms: N-[3-(4-butylphenyl)-1-phenyl-1H-pyrazol-5-yl]-2-chloroacetamide

Database IDs

• MDL Number: MFCD06359956
• PubChem SID: 164296240
• PubChem CID: 2529387

CALCULATED PROPERTIES

• Acid pKa: 12.789005
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.8035784
• LogD (pH = 7.4): 5.8036103
• Log P: 5.8036127
• Molar Refractivity: 106.8976 cm^3
• Polarizability: 42.366665 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 6.419

Product Information

• Purity: 95%