3-[5-methyl-4-[(1Z,3Z)-1-pyridin-4-ylpenta-1,3-dienyl]-1H-pyrrol-2-yl]-5-pyridin-4-yl-2H-pyrazolo[3,4-b]pyridine

C26H22N6 — CID 137086836

About 3-[5-methyl-4-[(1Z,3Z)-1-pyridin-4-ylpenta-1,3-dienyl]-1H-pyrrol-2-yl]-5-pyridin-4-yl-2H-pyrazolo[3,4-b]pyridine

3-[5-methyl-4-[(1Z,3Z)-1-pyridin-4-ylpenta-1,3-dienyl]-1H-pyrrol-2-yl]-5-pyridin-4-yl-2H-pyrazolo[3,4-b]pyridine (PubChem CID 137086836) has the molecular formula C26H22N6 and a molecular weight of 418.50 g/mol. Its IUPAC name is 3-[5-methyl-4-[(1Z,3Z)-1-pyridin-4-ylpenta-1,3-dienyl]-1H-pyrrol-2-yl]-5-pyridin-4-yl-2H-pyrazolo[3,4-b]pyridine.

Molecular Properties

• Compound Name: 3-[5-methyl-4-[(1Z,3Z)-1-pyridin-4-ylpenta-1,3-dienyl]-1H-pyrrol-2-yl]-5-pyridin-4-yl-2H-pyrazolo[3,4-b]pyridine
• PubChem CID: 137086836
• Molecular Formula: C26H22N6
• Molecular Weight: 418.50 g/mol
• Exact Mass: 418.19
• IUPAC Name: 3-[5-methyl-4-[(1Z,3Z)-1-pyridin-4-ylpenta-1,3-dienyl]-1H-pyrrol-2-yl]-5-pyridin-4-yl-2H-pyrazolo[3,4-b]pyridine
• SMILES: C/C=C\C=C(\c1ccncc1)c1cc(-c2[nH]nc3ncc(-c4ccncc4)cc23)[nH]c1C
• InChI: InChI=1S/C26H22N6/c1-3-4-5-21(19-8-12-28-13-9-19)22-15-24(30-17(22)2)25-23-14-20(16-29-26(23)32-31-25)18-6-10-27-11-7-18/h3-16,30H,1-2H3,(H,29,31,32)/b4-3-,21-5-
• InChIKey: LCCYPQYLGJHBFG-ORDHDTLESA-N
• XLogP: 5.73
• TPSA: 83.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.50
LogP ≤ 5	5.73
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 3-[5-methyl-4-[(1Z,3Z)-1-pyridin-4-ylpenta-1,3-dienyl]-1H-pyrrol-2-yl]-5-pyridin-4-yl-2H-pyrazolo[3,4-b]pyridine?

The IUPAC name of 3-[5-methyl-4-[(1Z,3Z)-1-pyridin-4-ylpenta-1,3-dienyl]-1H-pyrrol-2-yl]-5-pyridin-4-yl-2H-pyrazolo[3,4-b]pyridine (CID 137086836) is 3-[5-methyl-4-[(1Z,3Z)-1-pyridin-4-ylpenta-1,3-dienyl]-1H-pyrrol-2-yl]-5-pyridin-4-yl-2H-pyrazolo[3,4-b]pyridine.

What is the SMILES notation for 3-[5-methyl-4-[(1Z,3Z)-1-pyridin-4-ylpenta-1,3-dienyl]-1H-pyrrol-2-yl]-5-pyridin-4-yl-2H-pyrazolo[3,4-b]pyridine?

The canonical SMILES for 3-[5-methyl-4-[(1Z,3Z)-1-pyridin-4-ylpenta-1,3-dienyl]-1H-pyrrol-2-yl]-5-pyridin-4-yl-2H-pyrazolo[3,4-b]pyridine is C/C=C\C=C(\c1ccncc1)c1cc(-c2[nH]nc3ncc(-c4ccncc4)cc23)[nH]c1C.

What is the InChIKey of 3-[5-methyl-4-[(1Z,3Z)-1-pyridin-4-ylpenta-1,3-dienyl]-1H-pyrrol-2-yl]-5-pyridin-4-yl-2H-pyrazolo[3,4-b]pyridine?

The InChIKey is LCCYPQYLGJHBFG-ORDHDTLESA-N. The full InChI is InChI=1S/C26H22N6/c1-3-4-5-21(19-8-12-28-13-9-19)22-15-24(30-17(22)2)25-23-14-20(16-29-26(23)32-31-25)18-6-10-27-11-7-18/h3-16,30H,1-2H3,(H,29,31,32)/b4-3-,21-5-.

What are the key properties of 3-[5-methyl-4-[(1Z,3Z)-1-pyridin-4-ylpenta-1,3-dienyl]-1H-pyrrol-2-yl]-5-pyridin-4-yl-2H-pyrazolo[3,4-b]pyridine?

3-[5-methyl-4-[(1Z,3Z)-1-pyridin-4-ylpenta-1,3-dienyl]-1H-pyrrol-2-yl]-5-pyridin-4-yl-2H-pyrazolo[3,4-b]pyridine has a molecular weight of 418.50 g/mol, XLogP of 5.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-methyl-4-[(1Z,3Z)-1-pyridin-4-ylpenta-1,3-dienyl]-1H-pyrrol-2-yl]-5-pyridin-4-yl-2H-pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 137086836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).