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

C24H19FN6 — CID 145246614

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

3-[4-[(1E)-1-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-(1H-pyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine (PubChem CID 145246614) has the molecular formula C24H19FN6 and a molecular weight of 410.46 g/mol. Its IUPAC name is 3-[4-[(1E)-1-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-(1H-pyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine.

Molecular Properties

• Compound Name: 3-[4-[(1E)-1-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-(1H-pyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine
• PubChem CID: 145246614
• Molecular Formula: C24H19FN6
• Molecular Weight: 410.46 g/mol
• Exact Mass: 410.17
• IUPAC Name: 3-[4-[(1E)-1-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-(1H-pyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine
• SMILES: C=C/C=C(/c1ccccc1F)c1cc(-c2n[nH]c3cnc(-c4cn[nH]c4)cc23)[nH]c1C
• InChI: InChI=1S/C24H19FN6/c1-3-6-16(17-7-4-5-8-20(17)25)18-9-22(29-14(18)2)24-19-10-21(15-11-27-28-12-15)26-13-23(19)30-31-24/h3-13,29H,1H2,2H3,(H,27,28)(H,30,31)/b16-6-
• InChIKey: WMCWKFLMGOIDJU-SOFYXZRVSA-N
• XLogP: 5.41
• TPSA: 86.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.46
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1E)-1-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-(1H-pyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine?

The IUPAC name of 3-[4-[(1E)-1-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-(1H-pyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine (CID 145246614) is 3-[4-[(1E)-1-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-(1H-pyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine.

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

The canonical SMILES for 3-[4-[(1E)-1-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-(1H-pyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine is C=C/C=C(/c1ccccc1F)c1cc(-c2n[nH]c3cnc(-c4cn[nH]c4)cc23)[nH]c1C.

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

The InChIKey is WMCWKFLMGOIDJU-SOFYXZRVSA-N. The full InChI is InChI=1S/C24H19FN6/c1-3-6-16(17-7-4-5-8-20(17)25)18-9-22(29-14(18)2)24-19-10-21(15-11-27-28-12-15)26-13-23(19)30-31-24/h3-13,29H,1H2,2H3,(H,27,28)(H,30,31)/b16-6-.

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

3-[4-[(1E)-1-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-(1H-pyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine has a molecular weight of 410.46 g/mol, XLogP of 5.41, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(1E)-1-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-(1H-pyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine is sourced from PubChem (CID 145246614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).