3-[5-methyl-4-[(1E)-1-(5-methylthiophen-2-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-5-pyridin-4-yl-1H-pyrazolo[3,4-c]pyridine

C25H21N5S — CID 145246293

About 3-[5-methyl-4-[(1E)-1-(5-methylthiophen-2-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-5-pyridin-4-yl-1H-pyrazolo[3,4-c]pyridine

3-[5-methyl-4-[(1E)-1-(5-methylthiophen-2-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-5-pyridin-4-yl-1H-pyrazolo[3,4-c]pyridine (PubChem CID 145246293) has the molecular formula C25H21N5S and a molecular weight of 423.55 g/mol. Its IUPAC name is 3-[5-methyl-4-[(1E)-1-(5-methylthiophen-2-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-5-pyridin-4-yl-1H-pyrazolo[3,4-c]pyridine.

Molecular Properties

• Compound Name: 3-[5-methyl-4-[(1E)-1-(5-methylthiophen-2-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-5-pyridin-4-yl-1H-pyrazolo[3,4-c]pyridine
• PubChem CID: 145246293
• Molecular Formula: C25H21N5S
• Molecular Weight: 423.55 g/mol
• Exact Mass: 423.15
• IUPAC Name: 3-[5-methyl-4-[(1E)-1-(5-methylthiophen-2-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-5-pyridin-4-yl-1H-pyrazolo[3,4-c]pyridine
• SMILES: C=C/C=C(/c1ccc(C)s1)c1cc(-c2n[nH]c3cnc(-c4ccncc4)cc23)[nH]c1C
• InChI: InChI=1S/C25H21N5S/c1-4-5-18(24-7-6-15(2)31-24)19-12-22(28-16(19)3)25-20-13-21(17-8-10-26-11-9-17)27-14-23(20)29-30-25/h4-14,28H,1H2,2-3H3,(H,29,30)/b18-5+
• InChIKey: IFTRQQMAULVMBK-BLLMUTORSA-N
• XLogP: 6.31
• 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	6.31
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-[(1E)-1-(5-methylthiophen-2-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-5-pyridin-4-yl-1H-pyrazolo[3,4-c]pyridine?

The IUPAC name of 3-[5-methyl-4-[(1E)-1-(5-methylthiophen-2-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-5-pyridin-4-yl-1H-pyrazolo[3,4-c]pyridine (CID 145246293) is 3-[5-methyl-4-[(1E)-1-(5-methylthiophen-2-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-5-pyridin-4-yl-1H-pyrazolo[3,4-c]pyridine.

What is the SMILES notation for 3-[5-methyl-4-[(1E)-1-(5-methylthiophen-2-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-5-pyridin-4-yl-1H-pyrazolo[3,4-c]pyridine?

The canonical SMILES for 3-[5-methyl-4-[(1E)-1-(5-methylthiophen-2-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-5-pyridin-4-yl-1H-pyrazolo[3,4-c]pyridine is C=C/C=C(/c1ccc(C)s1)c1cc(-c2n[nH]c3cnc(-c4ccncc4)cc23)[nH]c1C.

What is the InChIKey of 3-[5-methyl-4-[(1E)-1-(5-methylthiophen-2-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-5-pyridin-4-yl-1H-pyrazolo[3,4-c]pyridine?

The InChIKey is IFTRQQMAULVMBK-BLLMUTORSA-N. The full InChI is InChI=1S/C25H21N5S/c1-4-5-18(24-7-6-15(2)31-24)19-12-22(28-16(19)3)25-20-13-21(17-8-10-26-11-9-17)27-14-23(20)29-30-25/h4-14,28H,1H2,2-3H3,(H,29,30)/b18-5+.

What are the key properties of 3-[5-methyl-4-[(1E)-1-(5-methylthiophen-2-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-5-pyridin-4-yl-1H-pyrazolo[3,4-c]pyridine?

3-[5-methyl-4-[(1E)-1-(5-methylthiophen-2-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-5-pyridin-4-yl-1H-pyrazolo[3,4-c]pyridine has a molecular weight of 423.55 g/mol, XLogP of 6.31, 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-[(1E)-1-(5-methylthiophen-2-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-5-pyridin-4-yl-1H-pyrazolo[3,4-c]pyridine is sourced from PubChem (CID 145246293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).