2-chloro-N-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide

• ChemBase ID: 232859
• Molecular Formular: C7H10ClN3O
• Molecular Mass: 187.6268
• Monoisotopic Mass: 187.05123964
• SMILES: c1(c([nH]nc1C)C)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1c(C)n[nH]c1C
• InChI: InChI=1S/C7H10ClN3O/c1-4-7(5(2)11-10-4)9-6(12)3-8/h3H2,1-2H3,(H,9,12)(H,10,11)
• InChIKey: FLZODFBFXMTSKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 436100-01-5
• MDL Number: MFCD03274584
• PubChem SID: 164288769
• PubChem CID: 806433

CALCULATED PROPERTIES

• Acid pKa: 11.43635
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.3823925
• LogD (pH = 7.4): 0.38336462
• Log P: 0.3834155
• Molar Refractivity: 49.1028 cm^3
• Polarizability: 17.46034 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 - 162°C
• Hydrophobicity(logP): -0.107

Product Information

• Purity: 95%