2-chloro-N-[1-(2-methylpropyl)-1H-pyrazol-5-yl]acetamide

• ChemBase ID: 260524
• Molecular Formular: C9H14ClN3O
• Molecular Mass: 215.67996
• Monoisotopic Mass: 215.08253976
• SMILES: c1(n(ncc1)CC(C)C)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1ccnn1CC(C)C
• InChI: InChI=1S/C9H14ClN3O/c1-7(2)6-13-8(3-4-11-13)12-9(14)5-10/h3-4,7H,5-6H2,1-2H3,(H,12,14)
• InChIKey: LECIRESSUIYQEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[1-(2-methylpropyl)-1H-pyrazol-5-yl]acetamide
• IUPAC Traditional name: 2-chloro-N-[2-(2-methylpropyl)pyrazol-3-yl]acetamide
• Synonyms: 2-chloro-N-[(3E)-2-(2-methylpropyl)-2,3-dihydro-1H-pyrazol-3-ylidene]acetamide

Database IDs

• MDL Number: MFCD13195815
• PubChem SID: 164316434
• PubChem CID: 45791609

CALCULATED PROPERTIES

• Acid pKa: 13.168095
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5096768
• LogD (pH = 7.4): 1.5097525
• Log P: 1.5097542
• Molar Refractivity: 67.5751 cm^3
• Polarizability: 21.182003 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.828

Product Information

• Purity: 95%