N-(1-benzyl-1H-pyrazol-5-yl)-2-chloroacetamide

• ChemBase ID: 252412
• Molecular Formular: C12H12ClN3O
• Molecular Mass: 249.69618
• Monoisotopic Mass: 249.0668897
• SMILES: c1(n(ncc1)Cc1ccccc1)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1ccnn1Cc1ccccc1
• InChI: InChI=1S/C12H12ClN3O/c13-8-12(17)15-11-6-7-14-16(11)9-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,15,17)
• InChIKey: HJYOYNVFPKVFQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzyl-1H-pyrazol-5-yl)-2-chloroacetamide
• IUPAC Traditional name: N-(2-benzylpyrazol-3-yl)-2-chloroacetamide
• Synonyms: N-(1-benzyl-1H-pyrazol-5-yl)-2-chloroacetamide

Database IDs

• MDL Number: MFCD17167087
• PubChem SID: 164308322
• PubChem CID: 50988893

CALCULATED PROPERTIES

• Acid pKa: 13.137146
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9898535
• LogD (pH = 7.4): 1.9899225
• Log P: 1.9899242
• Molar Refractivity: 78.4435 cm^3
• Polarizability: 25.213493 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 2.064

Product Information

• Purity: 95%