2-chloro-N-(3-cyclopentyl-1-phenyl-1H-pyrazol-5-yl)acetamide

• ChemBase ID: 252406
• Molecular Formular: C16H18ClN3O
• Molecular Mass: 303.78662
• Monoisotopic Mass: 303.11383989
• SMILES: c1(n(nc(c1)C1CCCC1)c1ccccc1)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1cc(nn1c1ccccc1)C1CCCC1
• InChI: InChI=1S/C16H18ClN3O/c17-11-16(21)18-15-10-14(12-6-4-5-7-12)19-20(15)13-8-2-1-3-9-13/h1-3,8-10,12H,4-7,11H2,(H,18,21)
• InChIKey: ZGFHEBMRUAQICK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09802027
• PubChem SID: 164308316
• PubChem CID: 25323370

CALCULATED PROPERTIES

• Acid pKa: 12.847178
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7235663
• LogD (pH = 7.4): 3.7237098
• Log P: 3.7237132
• Molar Refractivity: 84.4819 cm^3
• Polarizability: 32.502266 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.066

Product Information

• Purity: 95%