N-[(2E)-2-ethenylpenta-2,4-dienyl]-2-methoxy-4-[[5-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]amino]benzamide

C23H22N8O2 — CID 143585610

About N-[(2E)-2-ethenylpenta-2,4-dienyl]-2-methoxy-4-[[5-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]amino]benzamide

N-[(2E)-2-ethenylpenta-2,4-dienyl]-2-methoxy-4-[[5-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]amino]benzamide (PubChem CID 143585610) has the molecular formula C23H22N8O2 and a molecular weight of 442.48 g/mol. Its IUPAC name is N-[(2E)-2-ethenylpenta-2,4-dienyl]-2-methoxy-4-[[5-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]amino]benzamide.

Molecular Properties

• Compound Name: N-[(2E)-2-ethenylpenta-2,4-dienyl]-2-methoxy-4-[[5-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]amino]benzamide
• PubChem CID: 143585610
• Molecular Formula: C23H22N8O2
• Molecular Weight: 442.48 g/mol
• Exact Mass: 442.19
• IUPAC Name: N-[(2E)-2-ethenylpenta-2,4-dienyl]-2-methoxy-4-[[5-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]amino]benzamide
• SMILES: C=C/C=C(\C=C)CNC(=O)c1ccc(Nc2ncc(-c3cn[nH]c3)n3ncnc23)cc1OC
• InChI: InChI=1S/C23H22N8O2/c1-4-6-15(5-2)10-25-23(32)18-8-7-17(9-20(18)33-3)30-21-22-26-14-29-31(22)19(13-24-21)16-11-27-28-12-16/h4-9,11-14H,1-2,10H2,3H3,(H,24,30)(H,25,32)(H,27,28)/b15-6+
• InChIKey: YGLUYYSKMYOUHR-GIDUJCDVSA-N
• XLogP: 3.29
• TPSA: 122.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.48
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2E)-2-ethenylpenta-2,4-dienyl]-2-methoxy-4-[[5-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]amino]benzamide?

The IUPAC name of N-[(2E)-2-ethenylpenta-2,4-dienyl]-2-methoxy-4-[[5-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]amino]benzamide (CID 143585610) is N-[(2E)-2-ethenylpenta-2,4-dienyl]-2-methoxy-4-[[5-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]amino]benzamide.

What is the SMILES notation for N-[(2E)-2-ethenylpenta-2,4-dienyl]-2-methoxy-4-[[5-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]amino]benzamide?

The canonical SMILES for N-[(2E)-2-ethenylpenta-2,4-dienyl]-2-methoxy-4-[[5-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]amino]benzamide is C=C/C=C(\C=C)CNC(=O)c1ccc(Nc2ncc(-c3cn[nH]c3)n3ncnc23)cc1OC.

What is the InChIKey of N-[(2E)-2-ethenylpenta-2,4-dienyl]-2-methoxy-4-[[5-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]amino]benzamide?

The InChIKey is YGLUYYSKMYOUHR-GIDUJCDVSA-N. The full InChI is InChI=1S/C23H22N8O2/c1-4-6-15(5-2)10-25-23(32)18-8-7-17(9-20(18)33-3)30-21-22-26-14-29-31(22)19(13-24-21)16-11-27-28-12-16/h4-9,11-14H,1-2,10H2,3H3,(H,24,30)(H,25,32)(H,27,28)/b15-6+.

What are the key properties of N-[(2E)-2-ethenylpenta-2,4-dienyl]-2-methoxy-4-[[5-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]amino]benzamide?

N-[(2E)-2-ethenylpenta-2,4-dienyl]-2-methoxy-4-[[5-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]amino]benzamide has a molecular weight of 442.48 g/mol, XLogP of 3.29, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2E)-2-ethenylpenta-2,4-dienyl]-2-methoxy-4-[[5-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]amino]benzamide is sourced from PubChem (CID 143585610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).