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

C23H18N6S — CID 145038002

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

3-[5-methyl-4-[(1Z)-1-thiophen-3-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]-5-pyridin-2-yl-2H-pyrazolo[3,4-b]pyridine (PubChem CID 145038002) has the molecular formula C23H18N6S and a molecular weight of 410.51 g/mol. Its IUPAC name is 3-[5-methyl-4-[(1Z)-1-thiophen-3-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]-5-pyridin-2-yl-2H-pyrazolo[3,4-b]pyridine.

Molecular Properties

• Compound Name: 3-[5-methyl-4-[(1Z)-1-thiophen-3-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]-5-pyridin-2-yl-2H-pyrazolo[3,4-b]pyridine
• PubChem CID: 145038002
• Molecular Formula: C23H18N6S
• Molecular Weight: 410.51 g/mol
• Exact Mass: 410.13
• IUPAC Name: 3-[5-methyl-4-[(1Z)-1-thiophen-3-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]-5-pyridin-2-yl-2H-pyrazolo[3,4-b]pyridine
• SMILES: C=C/C=C(/c1ccsc1)c1nc(-c2[nH]nc3ncc(-c4ccccn4)cc23)[nH]c1C
• InChI: InChI=1S/C23H18N6S/c1-3-6-17(15-8-10-30-13-15)20-14(2)26-23(27-20)21-18-11-16(12-25-22(18)29-28-21)19-7-4-5-9-24-19/h3-13H,1H2,2H3,(H,26,27)(H,25,28,29)/b17-6-
• InChIKey: YKKDJOMIBSMNMW-FMQZQXMHSA-N
• XLogP: 5.40
• TPSA: 83.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.51
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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)-1-thiophen-3-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]-5-pyridin-2-yl-2H-pyrazolo[3,4-b]pyridine?

The IUPAC name of 3-[5-methyl-4-[(1Z)-1-thiophen-3-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]-5-pyridin-2-yl-2H-pyrazolo[3,4-b]pyridine (CID 145038002) is 3-[5-methyl-4-[(1Z)-1-thiophen-3-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]-5-pyridin-2-yl-2H-pyrazolo[3,4-b]pyridine.

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

The canonical SMILES for 3-[5-methyl-4-[(1Z)-1-thiophen-3-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]-5-pyridin-2-yl-2H-pyrazolo[3,4-b]pyridine is C=C/C=C(/c1ccsc1)c1nc(-c2[nH]nc3ncc(-c4ccccn4)cc23)[nH]c1C.

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

The InChIKey is YKKDJOMIBSMNMW-FMQZQXMHSA-N. The full InChI is InChI=1S/C23H18N6S/c1-3-6-17(15-8-10-30-13-15)20-14(2)26-23(27-20)21-18-11-16(12-25-22(18)29-28-21)19-7-4-5-9-24-19/h3-13H,1H2,2H3,(H,26,27)(H,25,28,29)/b17-6-.

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

3-[5-methyl-4-[(1Z)-1-thiophen-3-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]-5-pyridin-2-yl-2H-pyrazolo[3,4-b]pyridine has a molecular weight of 410.51 g/mol, XLogP of 5.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-methyl-4-[(1Z)-1-thiophen-3-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]-5-pyridin-2-yl-2H-pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 145038002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).