ethane;3-[5-methyl-4-[(1E)-1-(5-methylthiophen-2-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-5-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine

C26H28N6S — CID 145250669

About ethane;3-[5-methyl-4-[(1E)-1-(5-methylthiophen-2-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-5-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine

ethane;3-[5-methyl-4-[(1E)-1-(5-methylthiophen-2-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-5-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine (PubChem CID 145250669) has the molecular formula C26H28N6S and a molecular weight of 456.62 g/mol. Its IUPAC name is ethane;3-[5-methyl-4-[(1E)-1-(5-methylthiophen-2-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-5-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine.

Molecular Properties

• Compound Name: ethane;3-[5-methyl-4-[(1E)-1-(5-methylthiophen-2-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-5-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine
• PubChem CID: 145250669
• Molecular Formula: C26H28N6S
• Molecular Weight: 456.62 g/mol
• Exact Mass: 456.21
• IUPAC Name: ethane;3-[5-methyl-4-[(1E)-1-(5-methylthiophen-2-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-5-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine
• SMILES: C=C/C=C(/c1ccc(C)s1)c1cc(-c2[nH]nc3ncc(-c4cnn(C)c4)cc23)[nH]c1C.CC
• InChI: InChI=1S/C24H22N6S.C2H6/c1-5-6-18(22-8-7-14(2)31-22)19-10-21(27-15(19)3)23-20-9-16(11-25-24(20)29-28-23)17-12-26-30(4)13-17;1-2/h5-13,27H,1H2,2-4H3,(H,25,28,29);1-2H3/b18-6+
• InChIKey: IAZMEUBJPFVIBG-TWFGXWKLSA-N
• XLogP: 6.68
• TPSA: 75.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.62
LogP ≤ 5	6.68
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 ethane;3-[5-methyl-4-[(1E)-1-(5-methylthiophen-2-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-5-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine?

The IUPAC name of ethane;3-[5-methyl-4-[(1E)-1-(5-methylthiophen-2-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-5-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine (CID 145250669) is ethane;3-[5-methyl-4-[(1E)-1-(5-methylthiophen-2-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-5-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine.

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

The canonical SMILES for ethane;3-[5-methyl-4-[(1E)-1-(5-methylthiophen-2-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-5-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine is C=C/C=C(/c1ccc(C)s1)c1cc(-c2[nH]nc3ncc(-c4cnn(C)c4)cc23)[nH]c1C.CC.

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

The InChIKey is IAZMEUBJPFVIBG-TWFGXWKLSA-N. The full InChI is InChI=1S/C24H22N6S.C2H6/c1-5-6-18(22-8-7-14(2)31-22)19-10-21(27-15(19)3)23-20-9-16(11-25-24(20)29-28-23)17-12-26-30(4)13-17;1-2/h5-13,27H,1H2,2-4H3,(H,25,28,29);1-2H3/b18-6+;.

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

ethane;3-[5-methyl-4-[(1E)-1-(5-methylthiophen-2-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-5-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine has a molecular weight of 456.62 g/mol, XLogP of 6.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;3-[5-methyl-4-[(1E)-1-(5-methylthiophen-2-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-5-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 145250669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).