N-[(1-benzyl-3-phenyl-1H-pyrazol-4-yl)methyl]-2-chloroacetamide

• ChemBase ID: 253973
• Molecular Formular: C19H18ClN3O
• Molecular Mass: 339.81872
• Monoisotopic Mass: 339.11383989
• SMILES: c1(c(nn(c1)Cc1ccccc1)c1ccccc1)CNC(=O)CCl
• Canonical SMILES: ClCC(=O)NCc1cn(nc1c1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C19H18ClN3O/c20-11-18(24)21-12-17-14-23(13-15-7-3-1-4-8-15)22-19(17)16-9-5-2-6-10-16/h1-10,14H,11-13H2,(H,21,24)
• InChIKey: MVSMIXJPFSPCMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-benzyl-3-phenyl-1H-pyrazol-4-yl)methyl]-2-chloroacetamide
• IUPAC Traditional name: N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2-chloroacetamide
• Synonyms: N-[(1-benzyl-3-phenyl-1H-pyrazol-4-yl)methyl]-2-chloroacetamide

Database IDs

• MDL Number: MFCD18483128
• PubChem SID: 164309883
• PubChem CID: 52908091

CALCULATED PROPERTIES

• Acid pKa: 13.259321
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6405447
• LogD (pH = 7.4): 3.6406121
• Log P: 3.6406136
• Molar Refractivity: 107.0086 cm^3
• Polarizability: 37.991493 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82 - 84°C
• Hydrophobicity(logP): 3.244

Product Information

• Purity: 95%