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

C25H21N5S — CID 137103161

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

5-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]-3-(4-thiophen-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridine (PubChem CID 137103161) has the molecular formula C25H21N5S and a molecular weight of 423.55 g/mol. Its IUPAC name is 5-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]-3-(4-thiophen-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridine.

Molecular Properties

• Compound Name: 5-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]-3-(4-thiophen-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridine
• PubChem CID: 137103161
• Molecular Formula: C25H21N5S
• Molecular Weight: 423.55 g/mol
• Exact Mass: 423.15
• IUPAC Name: 5-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]-3-(4-thiophen-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridine
• SMILES: C=C/C(C)=C\C(=C/C)c1ccc2[nH]nc(-c3cc4c(-c5cccs5)nccc4[nH]3)c2n1
• InChI: InChI=1S/C25H21N5S/c1-4-15(3)13-16(5-2)18-8-9-20-24(28-18)25(30-29-20)21-14-17-19(27-21)10-11-26-23(17)22-7-6-12-31-22/h4-14,27H,1H2,2-3H3,(H,29,30)/b15-13-,16-5+
• InChIKey: KPSKWEADWZIUDS-SAEKYYJPSA-N
• XLogP: 6.77
• TPSA: 70.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.55
LogP ≤ 5	6.77
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)-5-methylhepta-2,4,6-trien-3-yl]-3-(4-thiophen-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridine?

The IUPAC name of 5-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]-3-(4-thiophen-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridine (CID 137103161) is 5-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]-3-(4-thiophen-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridine.

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

The canonical SMILES for 5-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]-3-(4-thiophen-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridine is C=C/C(C)=C\C(=C/C)c1ccc2[nH]nc(-c3cc4c(-c5cccs5)nccc4[nH]3)c2n1.

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

The InChIKey is KPSKWEADWZIUDS-SAEKYYJPSA-N. The full InChI is InChI=1S/C25H21N5S/c1-4-15(3)13-16(5-2)18-8-9-20-24(28-18)25(30-29-20)21-14-17-19(27-21)10-11-26-23(17)22-7-6-12-31-22/h4-14,27H,1H2,2-3H3,(H,29,30)/b15-13-,16-5+.

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

5-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]-3-(4-thiophen-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridine has a molecular weight of 423.55 g/mol, XLogP of 6.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]-3-(4-thiophen-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridine is sourced from PubChem (CID 137103161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).