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

• ChemBase ID: 252413
• Molecular Formular: C12H11Cl2N3O
• Molecular Mass: 284.14124
• Monoisotopic Mass: 283.02791735
• SMILES: c1(n(ncc1)Cc1cc(Cl)ccc1)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1ccnn1Cc1cccc(c1)Cl
• InChI: InChI=1S/C12H11Cl2N3O/c13-7-12(18)16-11-4-5-15-17(11)8-9-2-1-3-10(14)6-9/h1-6H,7-8H2,(H,16,18)
• InChIKey: QXGHYDWQRZDACR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09383890
• PubChem SID: 164308323
• PubChem CID: 16227206

CALCULATED PROPERTIES

• Acid pKa: 13.137141
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5938983
• LogD (pH = 7.4): 2.5939672
• Log P: 2.5939689
• Molar Refractivity: 83.2483 cm^3
• Polarizability: 27.129417 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.777

Product Information

• Purity: 95%