N-(1-benzyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-chloroacetamide hydrochloride

• ChemBase ID: 13323
• Molecular Formular: C14H17Cl2N3O
• Molecular Mass: 314.21028
• Monoisotopic Mass: 313.07486754
• SMILES: c1cccc(c1)Cn1c(c(c(n1)C)NC(=O)CCl)C.Cl
• Canonical SMILES: ClCC(=O)Nc1c(C)nn(c1C)Cc1ccccc1.Cl
• InChI: InChI=1S/C14H16ClN3O.ClH/c1-10-14(16-13(19)8-15)11(2)18(17-10)9-12-6-4-3-5-7-12;/h3-7H,8-9H2,1-2H3,(H,16,19);1H
• InChIKey: OJQDNMJRQJBARP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06799845
• PubChem SID: 160976630
• PubChem CID: 45074841

CALCULATED PROPERTIES

• Acid pKa: 11.4127035
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2309325
• LogD (pH = 7.4): 2.2315166
• Log P: 2.2315648
• Molar Refractivity: 88.9314 cm^3
• Polarizability: 28.728937 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false