4-(4-methylsulfanylphenyl)-1-(4-nitrophenyl)-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

C25H20N4O3S — CID 135620963

About 4-(4-methylsulfanylphenyl)-1-(4-nitrophenyl)-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

4-(4-methylsulfanylphenyl)-1-(4-nitrophenyl)-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 135620963) has the molecular formula C25H20N4O3S and a molecular weight of 456.53 g/mol. Its IUPAC name is 4-(4-methylsulfanylphenyl)-1-(4-nitrophenyl)-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

• Compound Name: 4-(4-methylsulfanylphenyl)-1-(4-nitrophenyl)-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
• PubChem CID: 135620963
• Molecular Formula: C25H20N4O3S
• Molecular Weight: 456.53 g/mol
• Exact Mass: 456.13
• IUPAC Name: 4-(4-methylsulfanylphenyl)-1-(4-nitrophenyl)-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
• SMILES: CSc1ccc(C2CC(=O)Nc3c2c(-c2ccccc2)nn3-c2ccc([N+](=O)[O-])cc2)cc1
• InChI: InChI=1S/C25H20N4O3S/c1-33-20-13-7-16(8-14-20)21-15-22(30)26-25-23(21)24(17-5-3-2-4-6-17)27-28(25)18-9-11-19(12-10-18)29(31)32/h2-14,21H,15H2,1H3,(H,26,30)
• InChIKey: JPOALTRDGWBRGG-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 90.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.53
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylsulfanylphenyl)-1-(4-nitrophenyl)-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?

The IUPAC name of 4-(4-methylsulfanylphenyl)-1-(4-nitrophenyl)-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 135620963) is 4-(4-methylsulfanylphenyl)-1-(4-nitrophenyl)-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

What is the SMILES notation for 4-(4-methylsulfanylphenyl)-1-(4-nitrophenyl)-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?

The canonical SMILES for 4-(4-methylsulfanylphenyl)-1-(4-nitrophenyl)-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is CSc1ccc(C2CC(=O)Nc3c2c(-c2ccccc2)nn3-c2ccc([N+](=O)[O-])cc2)cc1.

What is the InChIKey of 4-(4-methylsulfanylphenyl)-1-(4-nitrophenyl)-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?

The InChIKey is JPOALTRDGWBRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O3S/c1-33-20-13-7-16(8-14-20)21-15-22(30)26-25-23(21)24(17-5-3-2-4-6-17)27-28(25)18-9-11-19(12-10-18)29(31)32/h2-14,21H,15H2,1H3,(H,26,30).

What are the key properties of 4-(4-methylsulfanylphenyl)-1-(4-nitrophenyl)-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?

4-(4-methylsulfanylphenyl)-1-(4-nitrophenyl)-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 456.53 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-methylsulfanylphenyl)-1-(4-nitrophenyl)-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 135620963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).