4-methyl-2-phenyl-5-(pyridin-3-ylmethyl)-1H,2H,3H,5H,6H-pyrazolidino[4,3-c]pyridine-3,6-dione

• ChemBase ID: 34214
• Molecular Formular: C19H16N4O2
• Molecular Mass: 332.35594
• Monoisotopic Mass: 332.12732577
• SMILES: [nH]1n(c(=O)c2c1cc(=O)n(c2C)Cc1cnccc1)c1ccccc1
• Canonical SMILES: O=c1cc2[nH]n(c(=O)c2c(n1Cc1cccnc1)C)c1ccccc1
• InChI: InChI=1S/C19H16N4O2/c1-13-18-16(21-23(19(18)25)15-7-3-2-4-8-15)10-17(24)22(13)12-14-6-5-9-20-11-14/h2-11,21H,12H2,1H3
• InChIKey: ISLQXEIRVZXLJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-phenyl-5-(pyridin-3-ylmethyl)-1H,2H,3H,5H,6H-pyrazolidino[4,3-c]pyridine-3,6-dione
• IUPAC Traditional name: 4-methyl-2-phenyl-5-(pyridin-3-ylmethyl)-1H-pyrazolidino[4,3-c]pyridine-3,6-dione
• Synonyms: 4-Methyl-2-phenyl-5-(pyridin-3-ylmethyl)-1H-pyrazolo[4,3-c]pyridine-3,6(2H,5H)-dione

Database IDs

• MDL Number: MFCD06755313
• PubChem SID: 160997521
• PubChem CID: 4112136

CALCULATED PROPERTIES

• Acid pKa: 6.44564
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.85907066
• LogD (pH = 7.4): 0.15553214
• Log P: 0.8249044
• Molar Refractivity: 106.1551 cm^3
• Polarizability: 35.351727 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false