3-chloro-N-(1-cyclopentyl-1H-pyrazol-5-yl)propanamide

• ChemBase ID: 252749
• Molecular Formular: C11H16ClN3O
• Molecular Mass: 241.71724
• Monoisotopic Mass: 241.09818983
• SMILES: c1(n(ncc1)C1CCCC1)NC(=O)CCCl
• Canonical SMILES: ClCCC(=O)Nc1ccnn1C1CCCC1
• InChI: InChI=1S/C11H16ClN3O/c12-7-5-11(16)14-10-6-8-13-15(10)9-3-1-2-4-9/h6,8-9H,1-5,7H2,(H,14,16)
• InChIKey: WWSZNZDMXOUYSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-(1-cyclopentyl-1H-pyrazol-5-yl)propanamide
• IUPAC Traditional name: 3-chloro-N-(2-cyclopentylpyrazol-3-yl)propanamide
• Synonyms: 3-chloro-N-(1-cyclopentyl-1H-pyrazol-5-yl)propanamide

Database IDs

• MDL Number: MFCD09802035
• PubChem SID: 164308659
• PubChem CID: 25323417

CALCULATED PROPERTIES

• Acid pKa: 13.497662
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.857091
• LogD (pH = 7.4): 1.8571644
• Log P: 1.8571657
• Molar Refractivity: 74.9435 cm^3
• Polarizability: 24.12435 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.747

Product Information

• Purity: 95%