2-(4-chloro-1H-pyrazol-1-yl)-N-(4-cyanophenyl)acetamide

• ChemBase ID: 271479
• Molecular Formular: C12H9ClN4O
• Molecular Mass: 260.67906
• Monoisotopic Mass: 260.04648861
• SMILES: n1(ncc(c1)Cl)CC(=O)Nc1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)NC(=O)Cn1ncc(c1)Cl
• InChI: InChI=1S/C12H9ClN4O/c13-10-6-15-17(7-10)8-12(18)16-11-3-1-9(5-14)2-4-11/h1-4,6-7H,8H2,(H,16,18)
• InChIKey: OPRJSHKWBSAUQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-1H-pyrazol-1-yl)-N-(4-cyanophenyl)acetamide
• IUPAC Traditional name: 2-(4-chloropyrazol-1-yl)-N-(4-cyanophenyl)acetamide
• Synonyms: 2-(4-chloro-1H-pyrazol-1-yl)-N-(4-cyanophenyl)acetamide

Database IDs

• MDL Number: MFCD12856097
• PubChem SID: 164327389
• PubChem CID: 50988853

CALCULATED PROPERTIES

• Acid pKa: 13.019864
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7735196
• LogD (pH = 7.4): 1.7735308
• Log P: 1.7735319
• Molar Refractivity: 79.8497 cm^3
• Polarizability: 25.38216 Å^3
• Polar Surface Area: 70.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.056

Product Information

• Purity: 95%