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

• ChemBase ID: 18552
• Molecular Formular: C6H8ClN3O
• Molecular Mass: 173.60022
• Monoisotopic Mass: 173.03558957
• SMILES: n1c(ccn1C)NC(=O)CCl
• Canonical SMILES: Cn1ccc(n1)NC(=O)CCl
• InChI: InChI=1S/C6H8ClN3O/c1-10-3-2-5(9-10)8-6(11)4-7/h2-3H,4H2,1H3,(H,8,9,11)
• InChIKey: RCSGAPCWQGHIPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 957510-87-1
• MDL Number: MFCD04968665
• PubChem SID: 160981859
• PubChem CID: 6485360

CALCULATED PROPERTIES

• Acid pKa: 11.387128
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7706029
• LogD (pH = 7.4): 0.77057487
• Log P: 0.7706176
• Molar Refractivity: 54.8911 cm^3
• Polarizability: 15.715188 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false