2-chloro-N-[1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-1H-pyrazol-5-yl]acetamide

• ChemBase ID: 230943
• Molecular Formular: C12H14ClN5O
• Molecular Mass: 279.72546
• Monoisotopic Mass: 279.08868777
• SMILES: n1(c(cc(n1)C)NC(=O)CCl)c1nc(cc(n1)C)C
• Canonical SMILES: ClCC(=O)Nc1cc(nn1c1nc(C)cc(n1)C)C
• InChI: InChI=1S/C12H14ClN5O/c1-7-4-8(2)15-12(14-7)18-10(5-9(3)17-18)16-11(19)6-13/h4-5H,6H2,1-3H3,(H,16,19)
• InChIKey: QECGHQWJFSBDHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-1H-pyrazol-5-yl]acetamide
• IUPAC Traditional name: 2-chloro-N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]acetamide
• Synonyms: 2-Chloro-N-[2-(4,6-dimethyl-pyrimidin-2-yl)-5-methyl-2H-pyrazol-3-yl]-acetamide

Database IDs

• MDL Number: MFCD02725284
• PubChem SID: 164286853
• PubChem CID: 2369050

CALCULATED PROPERTIES

• Acid pKa: 12.6207485
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0726768
• LogD (pH = 7.4): 1.0727917
• Log P: 1.0727956
• Molar Refractivity: 73.674 cm^3
• Polarizability: 27.029001 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Hydrophobicity(logP): 1.954

Product Information

• Purity: 95%