3-[4-[(1E)-1-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-(1-methylpyrazol-4-yl)-1H-indazole

C26H22FN5 — CID 145254212

About 3-[4-[(1E)-1-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-(1-methylpyrazol-4-yl)-1H-indazole

3-[4-[(1E)-1-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-(1-methylpyrazol-4-yl)-1H-indazole (PubChem CID 145254212) has the molecular formula C26H22FN5 and a molecular weight of 423.50 g/mol. Its IUPAC name is 3-[4-[(1E)-1-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-(1-methylpyrazol-4-yl)-1H-indazole.

Molecular Properties

• Compound Name: 3-[4-[(1E)-1-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-(1-methylpyrazol-4-yl)-1H-indazole
• PubChem CID: 145254212
• Molecular Formula: C26H22FN5
• Molecular Weight: 423.50 g/mol
• Exact Mass: 423.19
• IUPAC Name: 3-[4-[(1E)-1-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-(1-methylpyrazol-4-yl)-1H-indazole
• SMILES: C=C/C=C(/c1ccccc1F)c1cc(-c2n[nH]c3ccc(-c4cnn(C)c4)cc23)[nH]c1C
• InChI: InChI=1S/C26H22FN5/c1-4-7-19(20-8-5-6-9-23(20)27)21-13-25(29-16(21)2)26-22-12-17(10-11-24(22)30-31-26)18-14-28-32(3)15-18/h4-15,29H,1H2,2-3H3,(H,30,31)/b19-7-
• InChIKey: XLIGKSLTOFFAKC-GXHLCREISA-N
• XLogP: 6.02
• TPSA: 62.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.50
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
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-(1-methylpyrazol-4-yl)-1H-indazole?

The IUPAC name of 3-[4-[(1E)-1-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-(1-methylpyrazol-4-yl)-1H-indazole (CID 145254212) is 3-[4-[(1E)-1-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-(1-methylpyrazol-4-yl)-1H-indazole.

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

The canonical SMILES for 3-[4-[(1E)-1-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-(1-methylpyrazol-4-yl)-1H-indazole is C=C/C=C(/c1ccccc1F)c1cc(-c2n[nH]c3ccc(-c4cnn(C)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-(1-methylpyrazol-4-yl)-1H-indazole?

The InChIKey is XLIGKSLTOFFAKC-GXHLCREISA-N. The full InChI is InChI=1S/C26H22FN5/c1-4-7-19(20-8-5-6-9-23(20)27)21-13-25(29-16(21)2)26-22-12-17(10-11-24(22)30-31-26)18-14-28-32(3)15-18/h4-15,29H,1H2,2-3H3,(H,30,31)/b19-7-.

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

3-[4-[(1E)-1-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-(1-methylpyrazol-4-yl)-1H-indazole has a molecular weight of 423.50 g/mol, XLogP of 6.02, 5 rotatable bonds, 2 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-(1-methylpyrazol-4-yl)-1H-indazole is sourced from PubChem (CID 145254212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).