[4-(3-nitrophenyl)piperazin-1-yl]-(6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)methanone

C26H26N6O3 — CID 55780554

About [4-(3-nitrophenyl)piperazin-1-yl]-(6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)methanone

[4-(3-nitrophenyl)piperazin-1-yl]-(6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)methanone (PubChem CID 55780554) has the molecular formula C26H26N6O3 and a molecular weight of 470.53 g/mol. Its IUPAC name is [4-(3-nitrophenyl)piperazin-1-yl]-(6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)methanone.

Molecular Properties

• Compound Name: [4-(3-nitrophenyl)piperazin-1-yl]-(6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)methanone
• PubChem CID: 55780554
• Molecular Formula: C26H26N6O3
• Molecular Weight: 470.53 g/mol
• Exact Mass: 470.21
• IUPAC Name: [4-(3-nitrophenyl)piperazin-1-yl]-(6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)methanone
• SMILES: CC(C)n1ncc2c(C(=O)N3CCN(c4cccc([N+](=O)[O-])c4)CC3)cc(-c3ccccc3)nc21
• InChI: InChI=1S/C26H26N6O3/c1-18(2)31-25-23(17-27-31)22(16-24(28-25)19-7-4-3-5-8-19)26(33)30-13-11-29(12-14-30)20-9-6-10-21(15-20)32(34)35/h3-10,15-18H,11-14H2,1-2H3
• InChIKey: XVJYBSUINCBNLF-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 97.40 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.53
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-(3-nitrophenyl)piperazin-1-yl]-(6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)methanone?

The IUPAC name of [4-(3-nitrophenyl)piperazin-1-yl]-(6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)methanone (CID 55780554) is [4-(3-nitrophenyl)piperazin-1-yl]-(6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)methanone.

What is the SMILES notation for [4-(3-nitrophenyl)piperazin-1-yl]-(6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)methanone?

The canonical SMILES for [4-(3-nitrophenyl)piperazin-1-yl]-(6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)methanone is CC(C)n1ncc2c(C(=O)N3CCN(c4cccc([N+](=O)[O-])c4)CC3)cc(-c3ccccc3)nc21.

What is the InChIKey of [4-(3-nitrophenyl)piperazin-1-yl]-(6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)methanone?

The InChIKey is XVJYBSUINCBNLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O3/c1-18(2)31-25-23(17-27-31)22(16-24(28-25)19-7-4-3-5-8-19)26(33)30-13-11-29(12-14-30)20-9-6-10-21(15-20)32(34)35/h3-10,15-18H,11-14H2,1-2H3.

What are the key properties of [4-(3-nitrophenyl)piperazin-1-yl]-(6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)methanone?

[4-(3-nitrophenyl)piperazin-1-yl]-(6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)methanone has a molecular weight of 470.53 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(3-nitrophenyl)piperazin-1-yl]-(6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)methanone is sourced from PubChem (CID 55780554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).