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

C28H33N7O3 — CID 20953589

IUPACN-[3-(4-benzylpiperazin-1-yl)propyl]-2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide
SMILESCOc1ccc(-c2cc3c(=O)n(CC(=O)NCCCN4CCN(Cc5ccccc5)CC4)ncn3n2)cc1
InChIInChI=1S/C28H33N7O3/c1-38-24-10-8-23(9-11-24)25-18-26-28(37)34(30-21-35(26)31-25)20-27(36)29-12-5-13-32-14-16-33(17-15-32)19-22-6-3-2-4-7-22/h2-4,6-11,18,21H,5,12-17,19-20H2,1H3,(H,29,36)
InChIKeyIXFZAIVEVDGEHK-UHFFFAOYSA-N
MW515.62 g/mol
LogP1.89
Rot. Bonds10

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

N-[3-(4-benzylpiperazin-1-yl)propyl]-2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide (PubChem CID 20953589) has the molecular formula C28H33N7O3 and a molecular weight of 515.62 g/mol. Its IUPAC name is N-[3-(4-benzylpiperazin-1-yl)propyl]-2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide.

Molecular Properties

Compound NameN-[3-(4-benzylpiperazin-1-yl)propyl]-2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide
PubChem CID20953589
Molecular FormulaC28H33N7O3
Molecular Weight515.62 g/mol
Exact Mass515.26
IUPAC NameN-[3-(4-benzylpiperazin-1-yl)propyl]-2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide
SMILESCOc1ccc(-c2cc3c(=O)n(CC(=O)NCCCN4CCN(Cc5ccccc5)CC4)ncn3n2)cc1
InChIInChI=1S/C28H33N7O3/c1-38-24-10-8-23(9-11-24)25-18-26-28(37)34(30-21-35(26)31-25)20-27(36)29-12-5-13-32-14-16-33(17-15-32)19-22-6-3-2-4-7-22/h2-4,6-11,18,21H,5,12-17,19-20H2,1H3,(H,29,36)
InChIKeyIXFZAIVEVDGEHK-UHFFFAOYSA-N
XLogP1.89
TPSA97.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.62
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[3-(4-benzylpiperazin-1-yl)propyl]-2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-benzylpiperazin-1-yl)propyl]-2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide?
The IUPAC name of N-[3-(4-benzylpiperazin-1-yl)propyl]-2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide (CID 20953589) is N-[3-(4-benzylpiperazin-1-yl)propyl]-2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide.
What is the SMILES notation for N-[3-(4-benzylpiperazin-1-yl)propyl]-2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide?
The canonical SMILES for N-[3-(4-benzylpiperazin-1-yl)propyl]-2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide is COc1ccc(-c2cc3c(=O)n(CC(=O)NCCCN4CCN(Cc5ccccc5)CC4)ncn3n2)cc1.
What is the InChIKey of N-[3-(4-benzylpiperazin-1-yl)propyl]-2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide?
The InChIKey is IXFZAIVEVDGEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O3/c1-38-24-10-8-23(9-11-24)25-18-26-28(37)34(30-21-35(26)31-25)20-27(36)29-12-5-13-32-14-16-33(17-15-32)19-22-6-3-2-4-7-22/h2-4,6-11,18,21H,5,12-17,19-20H2,1H3,(H,29,36).
What are the key properties of N-[3-(4-benzylpiperazin-1-yl)propyl]-2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide?
N-[3-(4-benzylpiperazin-1-yl)propyl]-2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide has a molecular weight of 515.62 g/mol, XLogP of 1.89, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-benzylpiperazin-1-yl)propyl]-2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide is sourced from PubChem (CID 20953589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).