2-chloro-N-(1-{[4-(propan-2-yl)phenyl]methyl}-1H-pyrazol-5-yl)acetamide

• ChemBase ID: 260535
• Molecular Formular: C15H18ClN3O
• Molecular Mass: 291.77592
• Monoisotopic Mass: 291.11383989
• SMILES: c1(n(ncc1)Cc1ccc(cc1)C(C)C)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1ccnn1Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C15H18ClN3O/c1-11(2)13-5-3-12(4-6-13)10-19-14(7-8-17-19)18-15(20)9-16/h3-8,11H,9-10H2,1-2H3,(H,18,20)
• InChIKey: LGXGLIBNYJJXRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(1-{[4-(propan-2-yl)phenyl]methyl}-1H-pyrazol-5-yl)acetamide
• IUPAC Traditional name: 2-chloro-N-{2-[(4-isopropylphenyl)methyl]pyrazol-3-yl}acetamide
• Synonyms: 2-chloro-N-[1-(4-isopropylbenzyl)-1H-pyrazol-5-yl]acetamide

Database IDs

• MDL Number: MFCD18838623
• PubChem SID: 164316445
• PubChem CID: 54592452

CALCULATED PROPERTIES

• Acid pKa: 13.137146
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2348626
• LogD (pH = 7.4): 3.2349317
• Log P: 3.2349334
• Molar Refractivity: 92.6343 cm^3
• Polarizability: 30.644186 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.566

Product Information

• Purity: 95%