3-[(1Z)-1-[5-[(4E,5E)-5-ethylidene-4-[2-(1-methylpyrazol-4-yl)prop-2-enylidene]-1H-pyrazol-3-yl]-2-methyl-1H-pyrrol-3-yl]buta-1,3-dienyl]pyridine

C26H26N6 — CID 145246653

About 3-[(1Z)-1-[5-[(4E,5E)-5-ethylidene-4-[2-(1-methylpyrazol-4-yl)prop-2-enylidene]-1H-pyrazol-3-yl]-2-methyl-1H-pyrrol-3-yl]buta-1,3-dienyl]pyridine

3-[(1Z)-1-[5-[(4E,5E)-5-ethylidene-4-[2-(1-methylpyrazol-4-yl)prop-2-enylidene]-1H-pyrazol-3-yl]-2-methyl-1H-pyrrol-3-yl]buta-1,3-dienyl]pyridine (PubChem CID 145246653) has the molecular formula C26H26N6 and a molecular weight of 422.54 g/mol. Its IUPAC name is 3-[(1Z)-1-[5-[(4E,5E)-5-ethylidene-4-[2-(1-methylpyrazol-4-yl)prop-2-enylidene]-1H-pyrazol-3-yl]-2-methyl-1H-pyrrol-3-yl]buta-1,3-dienyl]pyridine.

Molecular Properties

• Compound Name: 3-[(1Z)-1-[5-[(4E,5E)-5-ethylidene-4-[2-(1-methylpyrazol-4-yl)prop-2-enylidene]-1H-pyrazol-3-yl]-2-methyl-1H-pyrrol-3-yl]buta-1,3-dienyl]pyridine
• PubChem CID: 145246653
• Molecular Formula: C26H26N6
• Molecular Weight: 422.54 g/mol
• Exact Mass: 422.22
• IUPAC Name: 3-[(1Z)-1-[5-[(4E,5E)-5-ethylidene-4-[2-(1-methylpyrazol-4-yl)prop-2-enylidene]-1H-pyrazol-3-yl]-2-methyl-1H-pyrrol-3-yl]buta-1,3-dienyl]pyridine
• SMILES: C=C/C=C(/c1cccnc1)c1cc(-c2n[nH]c(=C/C)/c2=C\C(=C)c2cnn(C)c2)[nH]c1C
• InChI: InChI=1S/C26H26N6/c1-6-9-21(19-10-8-11-27-14-19)22-13-25(29-18(22)4)26-23(24(7-2)30-31-26)12-17(3)20-15-28-32(5)16-20/h6-16,29-30H,1,3H2,2,4-5H3/b21-9-,23-12+,24-7+
• InChIKey: XIRDIQSSUHFKMY-GYRRBJRVSA-N
• XLogP: 3.75
• TPSA: 75.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.54
LogP ≤ 5	3.75
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-[(1Z)-1-[5-[(4E,5E)-5-ethylidene-4-[2-(1-methylpyrazol-4-yl)prop-2-enylidene]-1H-pyrazol-3-yl]-2-methyl-1H-pyrrol-3-yl]buta-1,3-dienyl]pyridine?

The IUPAC name of 3-[(1Z)-1-[5-[(4E,5E)-5-ethylidene-4-[2-(1-methylpyrazol-4-yl)prop-2-enylidene]-1H-pyrazol-3-yl]-2-methyl-1H-pyrrol-3-yl]buta-1,3-dienyl]pyridine (CID 145246653) is 3-[(1Z)-1-[5-[(4E,5E)-5-ethylidene-4-[2-(1-methylpyrazol-4-yl)prop-2-enylidene]-1H-pyrazol-3-yl]-2-methyl-1H-pyrrol-3-yl]buta-1,3-dienyl]pyridine.

What is the SMILES notation for 3-[(1Z)-1-[5-[(4E,5E)-5-ethylidene-4-[2-(1-methylpyrazol-4-yl)prop-2-enylidene]-1H-pyrazol-3-yl]-2-methyl-1H-pyrrol-3-yl]buta-1,3-dienyl]pyridine?

The canonical SMILES for 3-[(1Z)-1-[5-[(4E,5E)-5-ethylidene-4-[2-(1-methylpyrazol-4-yl)prop-2-enylidene]-1H-pyrazol-3-yl]-2-methyl-1H-pyrrol-3-yl]buta-1,3-dienyl]pyridine is C=C/C=C(/c1cccnc1)c1cc(-c2n[nH]c(=C/C)/c2=C\C(=C)c2cnn(C)c2)[nH]c1C.

What is the InChIKey of 3-[(1Z)-1-[5-[(4E,5E)-5-ethylidene-4-[2-(1-methylpyrazol-4-yl)prop-2-enylidene]-1H-pyrazol-3-yl]-2-methyl-1H-pyrrol-3-yl]buta-1,3-dienyl]pyridine?

The InChIKey is XIRDIQSSUHFKMY-GYRRBJRVSA-N. The full InChI is InChI=1S/C26H26N6/c1-6-9-21(19-10-8-11-27-14-19)22-13-25(29-18(22)4)26-23(24(7-2)30-31-26)12-17(3)20-15-28-32(5)16-20/h6-16,29-30H,1,3H2,2,4-5H3/b21-9-,23-12+,24-7+.

What are the key properties of 3-[(1Z)-1-[5-[(4E,5E)-5-ethylidene-4-[2-(1-methylpyrazol-4-yl)prop-2-enylidene]-1H-pyrazol-3-yl]-2-methyl-1H-pyrrol-3-yl]buta-1,3-dienyl]pyridine?

3-[(1Z)-1-[5-[(4E,5E)-5-ethylidene-4-[2-(1-methylpyrazol-4-yl)prop-2-enylidene]-1H-pyrazol-3-yl]-2-methyl-1H-pyrrol-3-yl]buta-1,3-dienyl]pyridine has a molecular weight of 422.54 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1Z)-1-[5-[(4E,5E)-5-ethylidene-4-[2-(1-methylpyrazol-4-yl)prop-2-enylidene]-1H-pyrazol-3-yl]-2-methyl-1H-pyrrol-3-yl]buta-1,3-dienyl]pyridine is sourced from PubChem (CID 145246653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).