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

C31H38N6O2 — CID 20953695

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

N-[3-(4-benzylpiperidin-1-yl)propyl]-2-[2-(4-ethylphenyl)-7-methyl-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide (PubChem CID 20953695) has the molecular formula C31H38N6O2 and a molecular weight of 526.69 g/mol. Its IUPAC name is N-[3-(4-benzylpiperidin-1-yl)propyl]-2-[2-(4-ethylphenyl)-7-methyl-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide.

Molecular Properties

• Compound Name: N-[3-(4-benzylpiperidin-1-yl)propyl]-2-[2-(4-ethylphenyl)-7-methyl-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide
• PubChem CID: 20953695
• Molecular Formula: C31H38N6O2
• Molecular Weight: 526.69 g/mol
• Exact Mass: 526.31
• IUPAC Name: N-[3-(4-benzylpiperidin-1-yl)propyl]-2-[2-(4-ethylphenyl)-7-methyl-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide
• SMILES: CCc1ccc(-c2cc3c(=O)n(CC(=O)NCCCN4CCC(Cc5ccccc5)CC4)nc(C)n3n2)cc1
• InChI: InChI=1S/C31H38N6O2/c1-3-24-10-12-27(13-11-24)28-21-29-31(39)36(33-23(2)37(29)34-28)22-30(38)32-16-7-17-35-18-14-26(15-19-35)20-25-8-5-4-6-9-25/h4-6,8-13,21,26H,3,7,14-20,22H2,1-2H3,(H,32,38)
• InChIKey: YVJPUTOYKFFBKT-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 84.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.69
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[3-(4-benzylpiperidin-1-yl)propyl]-2-[2-(4-ethylphenyl)-7-methyl-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide (CID 20953695) is N-[3-(4-benzylpiperidin-1-yl)propyl]-2-[2-(4-ethylphenyl)-7-methyl-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide.

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

The canonical SMILES for N-[3-(4-benzylpiperidin-1-yl)propyl]-2-[2-(4-ethylphenyl)-7-methyl-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide is CCc1ccc(-c2cc3c(=O)n(CC(=O)NCCCN4CCC(Cc5ccccc5)CC4)nc(C)n3n2)cc1.

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

The InChIKey is YVJPUTOYKFFBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N6O2/c1-3-24-10-12-27(13-11-24)28-21-29-31(39)36(33-23(2)37(29)34-28)22-30(38)32-16-7-17-35-18-14-26(15-19-35)20-25-8-5-4-6-9-25/h4-6,8-13,21,26H,3,7,14-20,22H2,1-2H3,(H,32,38).

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

N-[3-(4-benzylpiperidin-1-yl)propyl]-2-[2-(4-ethylphenyl)-7-methyl-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide has a molecular weight of 526.69 g/mol, XLogP of 3.89, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-benzylpiperidin-1-yl)propyl]-2-[2-(4-ethylphenyl)-7-methyl-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide is sourced from PubChem (CID 20953695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).