2-chloro-N-{1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}acetamide

• ChemBase ID: 260597
• Molecular Formular: C13H14ClN3O
• Molecular Mass: 263.72276
• Monoisotopic Mass: 263.08253976
• SMILES: c1(n(ncc1)Cc1cc(ccc1)C)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1ccnn1Cc1cccc(c1)C
• InChI: InChI=1S/C13H14ClN3O/c1-10-3-2-4-11(7-10)9-17-12(5-6-15-17)16-13(18)8-14/h2-7H,8-9H2,1H3,(H,16,18)
• InChIKey: JBSTXWDVBSKUNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}acetamide
• IUPAC Traditional name: 2-chloro-N-{2-[(3-methylphenyl)methyl]pyrazol-3-yl}acetamide
• Synonyms: 2-chloro-N-[1-(3-methylbenzyl)-1H-pyrazol-5-yl]acetamide

Database IDs

• MDL Number: MFCD13195819
• PubChem SID: 164316507
• PubChem CID: 45791613

CALCULATED PROPERTIES

• Acid pKa: 13.137145
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.503275
• LogD (pH = 7.4): 2.5033438
• Log P: 2.5033455
• Molar Refractivity: 83.4847 cm^3
• Polarizability: 26.973097 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 90°C
• Hydrophobicity(logP): 2.638

Product Information

• Purity: 95%