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

• ChemBase ID: 232280
• Molecular Formular: C21H22ClN3O
• Molecular Mass: 367.87188
• Monoisotopic Mass: 367.14514002
• SMILES: c1(n(nc(c1)c1ccc(C(C)(C)C)cc1)c1ccccc1)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1cc(nn1c1ccccc1)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C21H22ClN3O/c1-21(2,3)16-11-9-15(10-12-16)18-13-19(23-20(26)14-22)25(24-18)17-7-5-4-6-8-17/h4-13H,14H2,1-3H3,(H,23,26)
• InChIKey: UMUGOPDOGMIVKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04621518
• PubChem SID: 164288190
• PubChem CID: 2393587

CALCULATED PROPERTIES

• Acid pKa: 12.788975
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.5015078
• LogD (pH = 7.4): 5.501539
• Log P: 5.5015416
• Molar Refractivity: 106.7193 cm^3
• Polarizability: 42.365364 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 6.159

Product Information

• Purity: 95%