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

• ChemBase ID: 235623
• Molecular Formular: C20H20ClN3O
• Molecular Mass: 353.8453
• Monoisotopic Mass: 353.12948996
• SMILES: c1(n(nc(c1)c1ccc(cc1)C(C)C)c1ccccc1)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1cc(nn1c1ccccc1)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C20H20ClN3O/c1-14(2)15-8-10-16(11-9-15)18-12-19(22-20(25)13-21)24(23-18)17-6-4-3-5-7-17/h3-12,14H,13H2,1-2H3,(H,22,25)
• InChIKey: YKXBVSRYFBGEKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{1-phenyl-3-[4-(propan-2-yl)phenyl]-1H-pyrazol-5-yl}acetamide
• IUPAC Traditional name: 2-chloro-N-[5-(4-isopropylphenyl)-2-phenylpyrazol-3-yl]acetamide
• Synonyms: 2-chloro-N-[3-(4-isopropylphenyl)-1-phenyl-1H-pyrazol-5-yl]acetamide

Database IDs

• MDL Number: MFCD06357844
• PubChem SID: 164291533
• PubChem CID: 2512513

CALCULATED PROPERTIES

• Acid pKa: 12.788993
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.2014604
• LogD (pH = 7.4): 5.2014923
• Log P: 5.201494
• Molar Refractivity: 102.2442 cm^3
• Polarizability: 40.520493 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.76

Product Information

• Purity: 95%