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

• ChemBase ID: 236357
• Molecular Formular: C10H14ClN3O
• Molecular Mass: 227.69066
• Monoisotopic Mass: 227.08253976
• SMILES: c1(n(ncc1)C1CCCC1)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1ccnn1C1CCCC1
• InChI: InChI=1S/C10H14ClN3O/c11-7-10(15)13-9-5-6-12-14(9)8-3-1-2-4-8/h5-6,8H,1-4,7H2,(H,13,15)
• InChIKey: VVPXUSLPXNZCPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06358070
• PubChem SID: 164292267
• PubChem CID: 2513551

CALCULATED PROPERTIES

• Acid pKa: 13.145727
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6200802
• LogD (pH = 7.4): 1.6201513
• Log P: 1.620153
• Molar Refractivity: 70.2441 cm^3
• Polarizability: 22.298147 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 78°C
• Hydrophobicity(logP): 1.768

Product Information

• Purity: 95%