2-chloro-N-(trimethyl-1H-pyrazol-4-yl)acetamide

• ChemBase ID: 249768
• Molecular Formular: C8H12ClN3O
• Molecular Mass: 201.65338
• Monoisotopic Mass: 201.0668897
• SMILES: c1(c(n(nc1C)C)C)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1c(C)nn(c1C)C
• InChI: InChI=1S/C8H12ClN3O/c1-5-8(10-7(13)4-9)6(2)12(3)11-5/h4H2,1-3H3,(H,10,13)
• InChIKey: FTJPNEYQAUHDTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(trimethyl-1H-pyrazol-4-yl)acetamide
• IUPAC Traditional name: 2-chloro-N-(trimethylpyrazol-4-yl)acetamide
• Synonyms: 2-chloro-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)acetamide

Database IDs

• CAS Number: 90153-58-5
• MDL Number: MFCD01190996
• PubChem SID: 164305678
• PubChem CID: 785309

CALCULATED PROPERTIES

• Acid pKa: 11.417869
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.50634
• LogD (pH = 7.4): 0.50704247
• Log P: 0.5070915
• Molar Refractivity: 64.3188 cm^3
• Polarizability: 19.20642 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109°C
• Hydrophobicity(logP): -0.466

Product Information

• Purity: 95%