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

• ChemBase ID: 252359
• Molecular Formular: C15H18ClN3O
• Molecular Mass: 291.77592
• Monoisotopic Mass: 291.11383989
• SMILES: n1(nc(c(c1C)CNC(=O)CCl)C)Cc1ccccc1
• Canonical SMILES: ClCC(=O)NCc1c(C)nn(c1C)Cc1ccccc1
• InChI: InChI=1S/C15H18ClN3O/c1-11-14(9-17-15(20)8-16)12(2)19(18-11)10-13-6-4-3-5-7-13/h3-7H,8-10H2,1-2H3,(H,17,20)
• InChIKey: BQZRGLAFVCDYPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-benzyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-chloroacetamide
• IUPAC Traditional name: N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-chloroacetamide
• Synonyms: N-[(1-benzyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-chloroacetamide

Database IDs

• MDL Number: MFCD08444298
• PubChem SID: 164308269
• PubChem CID: 16227182

CALCULATED PROPERTIES

• Acid pKa: 13.066639
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9367224
• LogD (pH = 7.4): 1.9384465
• Log P: 1.9384693
• Molar Refractivity: 91.9856 cm^3
• Polarizability: 30.571867 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.884

Product Information

• Purity: 95%