2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]acetamide

C27H37N7O3 — CID 20953590

About 2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]acetamide

2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]acetamide (PubChem CID 20953590) has the molecular formula C27H37N7O3 and a molecular weight of 507.64 g/mol. Its IUPAC name is 2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]acetamide.

Molecular Properties

• Compound Name: 2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]acetamide
• PubChem CID: 20953590
• Molecular Formula: C27H37N7O3
• Molecular Weight: 507.64 g/mol
• Exact Mass: 507.30
• IUPAC Name: 2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]acetamide
• SMILES: COc1ccc(-c2cc3c(=O)n(CC(=O)NCCCN4CCC(N5CCCCC5)CC4)ncn3n2)cc1
• InChI: InChI=1S/C27H37N7O3/c1-37-23-8-6-21(7-9-23)24-18-25-27(36)33(29-20-34(25)30-24)19-26(35)28-12-5-13-31-16-10-22(11-17-31)32-14-3-2-4-15-32/h6-9,18,20,22H,2-5,10-17,19H2,1H3,(H,28,35)
• InChIKey: OXFVGAHCKUPSHS-UHFFFAOYSA-N
• XLogP: 2.02
• TPSA: 97.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.64
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-methoxyphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]acetamide?

The IUPAC name of 2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]acetamide (CID 20953590) is 2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]acetamide.

What is the SMILES notation for 2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]acetamide?

The canonical SMILES for 2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]acetamide is COc1ccc(-c2cc3c(=O)n(CC(=O)NCCCN4CCC(N5CCCCC5)CC4)ncn3n2)cc1.

What is the InChIKey of 2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]acetamide?

The InChIKey is OXFVGAHCKUPSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N7O3/c1-37-23-8-6-21(7-9-23)24-18-25-27(36)33(29-20-34(25)30-24)19-26(35)28-12-5-13-31-16-10-22(11-17-31)32-14-3-2-4-15-32/h6-9,18,20,22H,2-5,10-17,19H2,1H3,(H,28,35).

What are the key properties of 2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]acetamide?

2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]acetamide has a molecular weight of 507.64 g/mol, XLogP of 2.02, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]acetamide is sourced from PubChem (CID 20953590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).