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

C26H22N4O4 — CID 135620961

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

4-(4-ethoxyphenyl)-1-(4-nitrophenyl)-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 135620961) has the molecular formula C26H22N4O4 and a molecular weight of 454.49 g/mol. Its IUPAC name is 4-(4-ethoxyphenyl)-1-(4-nitrophenyl)-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

• Compound Name: 4-(4-ethoxyphenyl)-1-(4-nitrophenyl)-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
• PubChem CID: 135620961
• Molecular Formula: C26H22N4O4
• Molecular Weight: 454.49 g/mol
• Exact Mass: 454.16
• IUPAC Name: 4-(4-ethoxyphenyl)-1-(4-nitrophenyl)-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
• SMILES: CCOc1ccc(C2CC(=O)Nc3c2c(-c2ccccc2)nn3-c2ccc([N+](=O)[O-])cc2)cc1
• InChI: InChI=1S/C26H22N4O4/c1-2-34-21-14-8-17(9-15-21)22-16-23(31)27-26-24(22)25(18-6-4-3-5-7-18)28-29(26)19-10-12-20(13-11-19)30(32)33/h3-15,22H,2,16H2,1H3,(H,27,31)
• InChIKey: JAAUKGNCKROAJC-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 99.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.49
LogP ≤ 5	5.32
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-ethoxyphenyl)-1-(4-nitrophenyl)-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?

The IUPAC name of 4-(4-ethoxyphenyl)-1-(4-nitrophenyl)-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 135620961) is 4-(4-ethoxyphenyl)-1-(4-nitrophenyl)-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

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

The canonical SMILES for 4-(4-ethoxyphenyl)-1-(4-nitrophenyl)-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is CCOc1ccc(C2CC(=O)Nc3c2c(-c2ccccc2)nn3-c2ccc([N+](=O)[O-])cc2)cc1.

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

The InChIKey is JAAUKGNCKROAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O4/c1-2-34-21-14-8-17(9-15-21)22-16-23(31)27-26-24(22)25(18-6-4-3-5-7-18)28-29(26)19-10-12-20(13-11-19)30(32)33/h3-15,22H,2,16H2,1H3,(H,27,31).

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

4-(4-ethoxyphenyl)-1-(4-nitrophenyl)-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 454.49 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-ethoxyphenyl)-1-(4-nitrophenyl)-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 135620961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).