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

• ChemBase ID: 294581
• Molecular Formular: C21H19ClN4O2
• Molecular Mass: 394.85416
• Monoisotopic Mass: 394.11965355
• SMILES: O=c1n(c2ccccc2Cl)[nH]c2c1c(c1cccc(N(C)C)c1)n(C)c(=O)c2
• Canonical SMILES: Clc1ccccc1n1[nH]c2c(c1=O)c(c1cccc(c1)N(C)C)n(c(=O)c2)C
• InChI: InChI=1S/C21H19ClN4O2/c1-24(2)14-8-6-7-13(11-14)20-19-16(12-18(27)25(20)3)23-26(21(19)28)17-10-5-4-9-15(17)22/h4-12,23H,1-3H3
• InChIKey: RGYQPQARIQKJKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1218942-37-0
• PubChem SID: 180680112
• PubChem CID: 58496428

CALCULATED PROPERTIES

• Acid pKa: 6.2879615
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1778405
• LogD (pH = 7.4): 1.3774153
• Log P: 2.1484563
• Molar Refractivity: 122.7968 cm^3
• Polarizability: 41.19003 Å^3
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%