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

• ChemBase ID: 11575
• Molecular Formular: C7H11Cl2N3O
• Molecular Mass: 224.08774
• Monoisotopic Mass: 223.02791735
• SMILES: c1(c([nH]nc1C)C)NC(=O)CCl.Cl
• Canonical SMILES: ClCC(=O)Nc1c(C)n[nH]c1C.Cl
• InChI: InChI=1S/C7H10ClN3O.ClH/c1-4-7(5(2)11-10-4)9-6(12)3-8;/h3H2,1-2H3,(H,9,12)(H,10,11);1H
• InChIKey: ZLJGUNWDKJIINE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06800423
• PubChem SID: 160974882
• PubChem CID: 45074768

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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false