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

C23H31N7O2 — CID 20953549

IUPAC2-[2-(4-ethylphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide
SMILESCCc1ccc(-c2cc3c(=O)n(CC(=O)NCCCN4CCN(C)CC4)ncn3n2)cc1
InChIInChI=1S/C23H31N7O2/c1-3-18-5-7-19(8-6-18)20-15-21-23(32)29(25-17-30(21)26-20)16-22(31)24-9-4-10-28-13-11-27(2)12-14-28/h5-8,15,17H,3-4,9-14,16H2,1-2H3,(H,24,31)
InChIKeyLKDWDALBKJFWMZ-UHFFFAOYSA-N
MW437.55 g/mol
LogP0.87
Rot. Bonds8

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

2-[2-(4-ethylphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide (PubChem CID 20953549) has the molecular formula C23H31N7O2 and a molecular weight of 437.55 g/mol. Its IUPAC name is 2-[2-(4-ethylphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide.

Molecular Properties

Compound Name2-[2-(4-ethylphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide
PubChem CID20953549
Molecular FormulaC23H31N7O2
Molecular Weight437.55 g/mol
Exact Mass437.25
IUPAC Name2-[2-(4-ethylphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide
SMILESCCc1ccc(-c2cc3c(=O)n(CC(=O)NCCCN4CCN(C)CC4)ncn3n2)cc1
InChIInChI=1S/C23H31N7O2/c1-3-18-5-7-19(8-6-18)20-15-21-23(32)29(25-17-30(21)26-20)16-22(31)24-9-4-10-28-13-11-27(2)12-14-28/h5-8,15,17H,3-4,9-14,16H2,1-2H3,(H,24,31)
InChIKeyLKDWDALBKJFWMZ-UHFFFAOYSA-N
XLogP0.87
TPSA87.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.55
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-ethylphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide?
The IUPAC name of 2-[2-(4-ethylphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide (CID 20953549) is 2-[2-(4-ethylphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide.
What is the SMILES notation for 2-[2-(4-ethylphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide?
The canonical SMILES for 2-[2-(4-ethylphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide is CCc1ccc(-c2cc3c(=O)n(CC(=O)NCCCN4CCN(C)CC4)ncn3n2)cc1.
What is the InChIKey of 2-[2-(4-ethylphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide?
The InChIKey is LKDWDALBKJFWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7O2/c1-3-18-5-7-19(8-6-18)20-15-21-23(32)29(25-17-30(21)26-20)16-22(31)24-9-4-10-28-13-11-27(2)12-14-28/h5-8,15,17H,3-4,9-14,16H2,1-2H3,(H,24,31).
What are the key properties of 2-[2-(4-ethylphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide?
2-[2-(4-ethylphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide has a molecular weight of 437.55 g/mol, XLogP of 0.87, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-ethylphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide is sourced from PubChem (CID 20953549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).