2-chloro-N-(1,3-dimethyl-1H-pyrazol-5-yl)acetamide

• ChemBase ID: 82307
• Molecular Formular: C7H10ClN3O
• Molecular Mass: 187.6268
• Monoisotopic Mass: 187.05123964
• SMILES: n1(c(cc(n1)C)NC(=O)CCl)C
• Canonical SMILES: Cn1nc(cc1NC(=O)CCl)C
• InChI: InChI=1S/C7H10ClN3O/c1-5-3-6(11(2)10-5)9-7(12)4-8/h3H,4H2,1-2H3,(H,9,12)
• InChIKey: XIKWBUIHJKCCDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(1,3-dimethyl-1H-pyrazol-5-yl)acetamide
• IUPAC Traditional name: 2-chloro-N-(2,5-dimethylpyrazol-3-yl)acetamide
• Synonyms: N1-(1,3-dimethyl-1H-pyrazol-5-yl)-2-chloroacetamide; 2-chloro-N-(1,3-dimethyl-1H-pyrazol-5-yl)acetamide

Database IDs

• MDL Number: MFCD00122730
• PubChem SID: 162069426
• PubChem CID: 2778354

CALCULATED PROPERTIES

• Acid pKa: 13.183336
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.39614227
• LogD (pH = 7.4): 0.396812
• Log P: 0.39682123
• Molar Refractivity: 58.4224 cm^3
• Polarizability: 17.458937 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C
• Hydrophobicity(logP): 0.565

Product Information

• Purity: 95%