N-(1-benzyl-1H-pyrazol-3-yl)-2-chloroacetamide

• ChemBase ID: 260692
• Molecular Formular: C12H12ClN3O
• Molecular Mass: 249.69618
• Monoisotopic Mass: 249.0668897
• SMILES: n1c(ccn1Cc1ccccc1)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1ccn(n1)Cc1ccccc1
• InChI: InChI=1S/C12H12ClN3O/c13-8-12(17)14-11-6-7-16(15-11)9-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,14,15,17)
• InChIKey: SVQHAOXKPRSPOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17167097
• PubChem SID: 164316602
• PubChem CID: 19286360

CALCULATED PROPERTIES

• LogD (pH = 7.4): 2.4950478
• Log P: 2.4950907
• Molar Refractivity: 79.5037 cm^3
• Polarizability: 25.213524 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 11.384536
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4950783

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.064

Product Information

• Purity: 95%