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

C23H19FN6S — CID 137034359

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

3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine (PubChem CID 137034359) has the molecular formula C23H19FN6S and a molecular weight of 430.51 g/mol. Its IUPAC name is 3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine.

Molecular Properties

• Compound Name: 3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine
• PubChem CID: 137034359
• Molecular Formula: C23H19FN6S
• Molecular Weight: 430.51 g/mol
• Exact Mass: 430.14
• IUPAC Name: 3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine
• SMILES: C=C/C=C(/c1ccc(F)s1)c1cc(-c2[nH]nc3ncc(-c4cnn(C)c4)cc23)[nH]c1C
• InChI: InChI=1S/C23H19FN6S/c1-4-5-16(20-6-7-21(24)31-20)17-9-19(27-13(17)2)22-18-8-14(10-25-23(18)29-28-22)15-11-26-30(3)12-15/h4-12,27H,1H2,2-3H3,(H,25,28,29)/b16-5+
• InChIKey: JFRVWGXZCVJJOS-FZSIALSZSA-N
• XLogP: 5.48
• TPSA: 75.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.51
LogP ≤ 5	5.48
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-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine?

The IUPAC name of 3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine (CID 137034359) is 3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine.

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

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

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

The InChIKey is JFRVWGXZCVJJOS-FZSIALSZSA-N. The full InChI is InChI=1S/C23H19FN6S/c1-4-5-16(20-6-7-21(24)31-20)17-9-19(27-13(17)2)22-18-8-14(10-25-23(18)29-28-22)15-11-26-30(3)12-15/h4-12,27H,1H2,2-3H3,(H,25,28,29)/b16-5+.

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

3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine has a molecular weight of 430.51 g/mol, XLogP of 5.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 137034359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).