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

• ChemBase ID: 263273
• Molecular Formular: C12H12Cl3N3O
• Molecular Mass: 320.60218
• Monoisotopic Mass: 319.00459506
• SMILES: c1(n(ncc1)Cc1c(Cl)cccc1)NC(=O)CCl.Cl
• Canonical SMILES: ClCC(=O)Nc1ccnn1Cc1ccccc1Cl.Cl
• InChI: InChI=1S/C12H11Cl2N3O.ClH/c13-7-12(18)16-11-5-6-15-17(11)8-9-3-1-2-4-10(9)14;/h1-6H,7-8H2,(H,16,18);1H
• InChIKey: FEYUOFWJWGLGGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13196026
• PubChem SID: 164319183
• PubChem CID: 45792285

CALCULATED PROPERTIES

• Acid pKa: 13.136843
• 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: 27.13339 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.967

Product Information

• Purity: 95%