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

• ChemBase ID: 293131
• Molecular Formular: C19H15ClN4O2
• Molecular Mass: 366.801
• Monoisotopic Mass: 366.08835342
• SMILES: O=c1n(c2ccccc2Cl)[nH]c2c1c(C)n(Cc1ncccc1)c(=O)c2
• Canonical SMILES: Clc1ccccc1n1[nH]c2c(c1=O)c(C)n(c(=O)c2)Cc1ccccn1
• InChI: InChI=1S/C19H15ClN4O2/c1-12-18-15(10-17(25)23(12)11-13-6-4-5-9-21-13)22-24(19(18)26)16-8-3-2-7-14(16)20/h2-10,22H,11H2,1H3
• InChIKey: DNKYHHFCPXKFIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 955272-06-7
• MDL Number: MFCD09961532
• PubChem SID: 180678662
• PubChem CID: 17027464

CALCULATED PROPERTIES

• Acid pKa: 6.372137
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.592385
• LogD (pH = 7.4): 0.8065672
• Log P: 1.6611384
• Molar Refractivity: 110.4377 cm^3
• Polarizability: 37.25555 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%