2-[2-(4-ethylphenyl)-7-methyl-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-[3-(4-ethylpiperazin-1-yl)propyl]acetamide

C25H35N7O2 — CID 20953692

About 2-[2-(4-ethylphenyl)-7-methyl-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-[3-(4-ethylpiperazin-1-yl)propyl]acetamide

2-[2-(4-ethylphenyl)-7-methyl-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-[3-(4-ethylpiperazin-1-yl)propyl]acetamide (PubChem CID 20953692) has the molecular formula C25H35N7O2 and a molecular weight of 465.60 g/mol. Its IUPAC name is 2-[2-(4-ethylphenyl)-7-methyl-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-[3-(4-ethylpiperazin-1-yl)propyl]acetamide.

Molecular Properties

• Compound Name: 2-[2-(4-ethylphenyl)-7-methyl-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-[3-(4-ethylpiperazin-1-yl)propyl]acetamide
• PubChem CID: 20953692
• Molecular Formula: C25H35N7O2
• Molecular Weight: 465.60 g/mol
• Exact Mass: 465.29
• IUPAC Name: 2-[2-(4-ethylphenyl)-7-methyl-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-[3-(4-ethylpiperazin-1-yl)propyl]acetamide
• SMILES: CCc1ccc(-c2cc3c(=O)n(CC(=O)NCCCN4CCN(CC)CC4)nc(C)n3n2)cc1
• InChI: InChI=1S/C25H35N7O2/c1-4-20-7-9-21(10-8-20)22-17-23-25(34)31(27-19(3)32(23)28-22)18-24(33)26-11-6-12-30-15-13-29(5-2)14-16-30/h7-10,17H,4-6,11-16,18H2,1-3H3,(H,26,33)
• InChIKey: FNJQDTCDPFHQNL-UHFFFAOYSA-N
• XLogP: 1.57
• TPSA: 87.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.60
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-ethylphenyl)-7-methyl-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-[3-(4-ethylpiperazin-1-yl)propyl]acetamide?

The IUPAC name of 2-[2-(4-ethylphenyl)-7-methyl-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-[3-(4-ethylpiperazin-1-yl)propyl]acetamide (CID 20953692) is 2-[2-(4-ethylphenyl)-7-methyl-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-[3-(4-ethylpiperazin-1-yl)propyl]acetamide.

What is the SMILES notation for 2-[2-(4-ethylphenyl)-7-methyl-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-[3-(4-ethylpiperazin-1-yl)propyl]acetamide?

The canonical SMILES for 2-[2-(4-ethylphenyl)-7-methyl-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-[3-(4-ethylpiperazin-1-yl)propyl]acetamide is CCc1ccc(-c2cc3c(=O)n(CC(=O)NCCCN4CCN(CC)CC4)nc(C)n3n2)cc1.

What is the InChIKey of 2-[2-(4-ethylphenyl)-7-methyl-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-[3-(4-ethylpiperazin-1-yl)propyl]acetamide?

The InChIKey is FNJQDTCDPFHQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N7O2/c1-4-20-7-9-21(10-8-20)22-17-23-25(34)31(27-19(3)32(23)28-22)18-24(33)26-11-6-12-30-15-13-29(5-2)14-16-30/h7-10,17H,4-6,11-16,18H2,1-3H3,(H,26,33).

What are the key properties of 2-[2-(4-ethylphenyl)-7-methyl-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-[3-(4-ethylpiperazin-1-yl)propyl]acetamide?

2-[2-(4-ethylphenyl)-7-methyl-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-[3-(4-ethylpiperazin-1-yl)propyl]acetamide has a molecular weight of 465.60 g/mol, XLogP of 1.57, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-ethylphenyl)-7-methyl-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-[3-(4-ethylpiperazin-1-yl)propyl]acetamide is sourced from PubChem (CID 20953692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).