5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridine

C24H19N5S — CID 145248947

About 5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridine

5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridine (PubChem CID 145248947) has the molecular formula C24H19N5S and a molecular weight of 409.52 g/mol. Its IUPAC name is 5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridine.

Molecular Properties

• Compound Name: 5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridine
• PubChem CID: 145248947
• Molecular Formula: C24H19N5S
• Molecular Weight: 409.52 g/mol
• Exact Mass: 409.14
• IUPAC Name: 5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridine
• SMILES: C=C/C=C\C(=C/C)c1ccc2[nH]nc(-c3cc4c(-c5cccs5)cncc4[nH]3)c2n1
• InChI: InChI=1S/C24H19N5S/c1-3-5-7-15(4-2)18-9-10-19-23(27-18)24(29-28-19)20-12-16-17(22-8-6-11-30-22)13-25-14-21(16)26-20/h3-14,26H,1H2,2H3,(H,28,29)/b7-5-,15-4+
• InChIKey: JRAXIDSCQOUWCE-WTVKCNRWSA-N
• XLogP: 6.38
• TPSA: 70.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.52
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridine?

The IUPAC name of 5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridine (CID 145248947) is 5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridine.

What is the SMILES notation for 5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridine?

The canonical SMILES for 5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridine is C=C/C=C\C(=C/C)c1ccc2[nH]nc(-c3cc4c(-c5cccs5)cncc4[nH]3)c2n1.

What is the InChIKey of 5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridine?

The InChIKey is JRAXIDSCQOUWCE-WTVKCNRWSA-N. The full InChI is InChI=1S/C24H19N5S/c1-3-5-7-15(4-2)18-9-10-19-23(27-18)24(29-28-19)20-12-16-17(22-8-6-11-30-22)13-25-14-21(16)26-20/h3-14,26H,1H2,2H3,(H,28,29)/b7-5-,15-4+.

What are the key properties of 5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridine?

5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridine has a molecular weight of 409.52 g/mol, XLogP of 6.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridine is sourced from PubChem (CID 145248947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).