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

• ChemBase ID: 239950
• Molecular Formular: C19H18ClN3O
• Molecular Mass: 339.81872
• Monoisotopic Mass: 339.11383989
• SMILES: c1(n(nc(c1)c1ccc(cc1)CC)c1ccccc1)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1cc(nn1c1ccccc1)c1ccc(cc1)CC
• InChI: InChI=1S/C19H18ClN3O/c1-2-14-8-10-15(11-9-14)17-12-18(21-19(24)13-20)23(22-17)16-6-4-3-5-7-16/h3-12H,2,13H2,1H3,(H,21,24)
• InChIKey: DFVHSWOPUFDOET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06358649
• PubChem SID: 164295860
• PubChem CID: 2517662

CALCULATED PROPERTIES

• Acid pKa: 12.789012
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.914441
• LogD (pH = 7.4): 4.914473
• Log P: 4.9144754
• Molar Refractivity: 97.6956 cm^3
• Polarizability: 38.675755 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.361

Product Information

• Purity: 95%