4,6-dimethyl-2-oxo-N-(1H-pyrazol-4-ylmethyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 266739
• Molecular Formular: C12H14N4O2
• Molecular Mass: 246.26516
• Monoisotopic Mass: 246.11167571
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCc1c[nH]nc1
• Canonical SMILES: O=C(c1c(C)cc([nH]c1=O)C)NCc1c[nH]nc1
• InChI: InChI=1S/C12H14N4O2/c1-7-3-8(2)16-12(18)10(7)11(17)13-4-9-5-14-15-6-9/h3,5-6H,4H2,1-2H3,(H,13,17)(H,14,15)(H,16,18)
• InChIKey: PSYXUJNIOOEULC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12902975
• PubChem SID: 164322649
• PubChem CID: 47002815

CALCULATED PROPERTIES

• Acid pKa: 11.034494
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.5051844
• LogD (pH = 7.4): -0.50516117
• Log P: -0.50507045
• Molar Refractivity: 69.2396 cm^3
• Polarizability: 24.946241 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.544

Product Information

• Purity: 95%