4-[(E)-{[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methylidene}amino]-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase ID: 182029
• Molecular Formular: C19H20N4O3
• Molecular Mass: 352.3871
• Monoisotopic Mass: 352.15354052
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)/N=C/c1c(c(ncc1CO)C)O
• Canonical SMILES: OCc1cnc(c(c1/C=N/c1c(C)n(n(c1=O)c1ccccc1)C)O)C
• InChI: InChI=1S/C19H20N4O3/c1-12-18(25)16(14(11-24)9-20-12)10-21-17-13(2)22(3)23(19(17)26)15-7-5-4-6-8-15/h4-10,24-25H,11H2,1-3H3/b21-10+
• InChIKey: MLLDQYMCASOQGF-UFFVCSGVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(E)-{[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methylidene}amino]-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC Traditional name: 4-[(E)-{[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methylidene}amino]-1,5-dimethyl-2-phenylpyrazol-3-one

Database IDs

• PubChem SID: 164237939
• PubChem CID: 6517236

CALCULATED PROPERTIES

• Acid pKa: 8.390468
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.47295898
• LogD (pH = 7.4): 0.6787507
• Log P: 0.7252938
• Molar Refractivity: 100.9501 cm^3
• Polarizability: 36.990074 Å^3
• Polar Surface Area: 89.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds