2-chloro-N-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}acetamide

• ChemBase ID: 253975
• Molecular Formular: C13H14ClN3O
• Molecular Mass: 263.72276
• Monoisotopic Mass: 263.08253976
• SMILES: n1(nccc1)Cc1c(CNC(=O)CCl)cccc1
• Canonical SMILES: ClCC(=O)NCc1ccccc1Cn1cccn1
• InChI: InChI=1S/C13H14ClN3O/c14-8-13(18)15-9-11-4-1-2-5-12(11)10-17-7-3-6-16-17/h1-7H,8-10H2,(H,15,18)
• InChIKey: JLGUQNYQBHOLNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}acetamide
• IUPAC Traditional name: 2-chloro-N-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}acetamide
• Synonyms: 2-chloro-N-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}acetamide

Database IDs

• MDL Number: MFCD18483129
• PubChem SID: 164309885
• PubChem CID: 52908092

CALCULATED PROPERTIES

• Acid pKa: 12.892308
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6074146
• LogD (pH = 7.4): 1.607535
• Log P: 1.6075379
• Molar Refractivity: 82.2444 cm^3
• Polarizability: 27.053926 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.396

Product Information

• Purity: 95%