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

• ChemBase ID: 18058
• Molecular Formular: C7H10ClN3O
• Molecular Mass: 187.6268
• Monoisotopic Mass: 187.05123964
• SMILES: c1(nn(c(c1)C)C)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1nn(c(c1)C)C
• InChI: InChI=1S/C7H10ClN3O/c1-5-3-6(10-11(5)2)9-7(12)4-8/h3H,4H2,1-2H3,(H,9,10,12)
• InChIKey: LFPUCTWUHNJOKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04968666
• PubChem SID: 160981365
• PubChem CID: 6485361

CALCULATED PROPERTIES

• Acid pKa: 11.392688
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.97013676
• LogD (pH = 7.4): 0.9701364
• Log P: 0.9701789
• Molar Refractivity: 60.0408 cm^3
• Polarizability: 17.460041 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