2-chloro-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]acetamide

• ChemBase ID: 253972
• Molecular Formular: C12H12ClN3O
• Molecular Mass: 249.69618
• Monoisotopic Mass: 249.0668897
• SMILES: n1(ncc(c1)CNC(=O)CCl)c1ccccc1
• Canonical SMILES: ClCC(=O)NCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C12H12ClN3O/c13-6-12(17)14-7-10-8-15-16(9-10)11-4-2-1-3-5-11/h1-5,8-9H,6-7H2,(H,14,17)
• InChIKey: WRVQAZRWHRUITH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11643918
• PubChem SID: 164309882
• PubChem CID: 43132169

CALCULATED PROPERTIES

• Acid pKa: 12.907794
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5409917
• LogD (pH = 7.4): 1.5410216
• Log P: 1.5410231
• Molar Refractivity: 67.0901 cm^3
• Polarizability: 25.957289 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C
• Hydrophobicity(logP): 1.617

Product Information

• Purity: 95%