4,6-dimethyl-N-[(3-methyl-1H-pyrazol-4-yl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 266568
• Molecular Formular: C13H16N4O2
• Molecular Mass: 260.29174
• Monoisotopic Mass: 260.12732577
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCc1c(n[nH]c1)C
• Canonical SMILES: Cc1cc(C)c(c(=O)[nH]1)C(=O)NCc1c[nH]nc1C
• InChI: InChI=1S/C13H16N4O2/c1-7-4-8(2)16-13(19)11(7)12(18)14-5-10-6-15-17-9(10)3/h4,6H,5H2,1-3H3,(H,14,18)(H,15,17)(H,16,19)
• InChIKey: CBTICMKBJPXOLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethyl-N-[(3-methyl-1H-pyrazol-4-yl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 4,6-dimethyl-N-[(3-methyl-1H-pyrazol-4-yl)methyl]-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: 4,6-dimethyl-N-[(3-methyl-1H-pyrazol-4-yl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

Database IDs

• MDL Number: MFCD12903882
• PubChem SID: 164322478
• PubChem CID: 47002742

CALCULATED PROPERTIES

• Acid pKa: 11.034735
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.37468863
• LogD (pH = 7.4): -0.37380195
• Log P: -0.3737003
• Molar Refractivity: 73.8311 cm^3
• Polarizability: 26.701918 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.325

Product Information

• Purity: 95%