N-(1-butyl-1H-pyrazol-5-yl)-2-chloroacetamide

• ChemBase ID: 260557
• Molecular Formular: C9H14ClN3O
• Molecular Mass: 215.67996
• Monoisotopic Mass: 215.08253976
• SMILES: c1(n(ncc1)CCCC)NC(=O)CCl
• Canonical SMILES: CCCCn1nccc1NC(=O)CCl
• InChI: InChI=1S/C9H14ClN3O/c1-2-3-6-13-8(4-5-11-13)12-9(14)7-10/h4-5H,2-3,6-7H2,1H3,(H,12,14)
• InChIKey: YABYFUUAITUBQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-butyl-1H-pyrazol-5-yl)-2-chloroacetamide
• IUPAC Traditional name: N-(2-butylpyrazol-3-yl)-2-chloroacetamide
• Synonyms: N-(1-butyl-1H-pyrazol-5-yl)-2-chloroacetamide

Database IDs

• MDL Number: MFCD16817390
• PubChem SID: 164316467
• PubChem CID: 50987917

CALCULATED PROPERTIES

• Acid pKa: 13.1697035
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5892723
• LogD (pH = 7.4): 1.5893484
• Log P: 1.5893501
• Molar Refractivity: 67.7045 cm^3
• Polarizability: 21.182014 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.958

Product Information

• Purity: 95%