2-chloro-N-(1-ethyl-3-methyl-1H-pyrazol-4-yl)acetamide

• ChemBase ID: 18057
• Molecular Formular: C8H12ClN3O
• Molecular Mass: 201.65338
• Monoisotopic Mass: 201.0668897
• SMILES: c1(c(nn(c1)CC)C)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1cn(nc1C)CC
• InChI: InChI=1S/C8H12ClN3O/c1-3-12-5-7(6(2)11-12)10-8(13)4-9/h5H,3-4H2,1-2H3,(H,10,13)
• InChIKey: IFCPJCYZNMTQGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(1-ethyl-3-methyl-1H-pyrazol-4-yl)acetamide
• IUPAC Traditional name: 2-chloro-N-(1-ethyl-3-methylpyrazol-4-yl)acetamide
• Synonyms: 2-chloro-N-(1-ethyl-3-methyl-1H-pyrazol-4-yl)acetamide; 2-Chloro-N-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-acetamide

Database IDs

• CAS Number: 957514-01-1
• MDL Number: MFCD04968653
• PubChem SID: 160981364
• PubChem CID: 6485359

CALCULATED PROPERTIES

• Acid pKa: 11.315025
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6641078
• LogD (pH = 7.4): 0.6642851
• Log P: 0.6643382
• Molar Refractivity: 63.9177 cm^3
• Polarizability: 19.28002 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false