2-chloro-N-[1-(4-fluorophenyl)-3-methyl-1H-pyrazol-5-yl]acetamide hydrochloride

• ChemBase ID: 263491
• Molecular Formular: C12H12Cl2FN3O
• Molecular Mass: 304.1475832
• Monoisotopic Mass: 303.0341456
• SMILES: c1(n(nc(c1)C)c1ccc(cc1)F)NC(=O)CCl.Cl
• Canonical SMILES: ClCC(=O)Nc1cc(nn1c1ccc(cc1)F)C.Cl
• InChI: InChI=1S/C12H11ClFN3O.ClH/c1-8-6-11(15-12(18)7-13)17(16-8)10-4-2-9(14)3-5-10;/h2-6H,7H2,1H3,(H,15,18);1H
• InChIKey: LQPMMZGVTGIHIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[1-(4-fluorophenyl)-3-methyl-1H-pyrazol-5-yl]acetamide hydrochloride
• IUPAC Traditional name: 2-chloro-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]acetamide hydrochloride
• Synonyms: 2-chloro-N-[1-(4-fluorophenyl)-3-methyl-1H-pyrazol-5-yl]acetamide hydrochloride

Database IDs

• MDL Number: MFCD13196092
• PubChem SID: 164319401
• PubChem CID: 45792346

CALCULATED PROPERTIES

• Acid pKa: 12.857866
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1972136
• LogD (pH = 7.4): 2.1974769
• Log P: 2.1974816
• Molar Refractivity: 68.0971 cm^3
• Polarizability: 25.590858 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Hydrophobicity(logP): 2.733

Product Information

• Purity: 95%