2-(4-ethylphenyl)-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[1,5-d][1,2,4]triazin-4-one

C26H28N6O3 — CID 50926120

About 2-(4-ethylphenyl)-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[1,5-d][1,2,4]triazin-4-one

2-(4-ethylphenyl)-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[1,5-d][1,2,4]triazin-4-one (PubChem CID 50926120) has the molecular formula C26H28N6O3 and a molecular weight of 472.55 g/mol. Its IUPAC name is 2-(4-ethylphenyl)-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[1,5-d][1,2,4]triazin-4-one.

Molecular Properties

• Compound Name: 2-(4-ethylphenyl)-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[1,5-d][1,2,4]triazin-4-one
• PubChem CID: 50926120
• Molecular Formula: C26H28N6O3
• Molecular Weight: 472.55 g/mol
• Exact Mass: 472.22
• IUPAC Name: 2-(4-ethylphenyl)-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[1,5-d][1,2,4]triazin-4-one
• SMILES: CCc1ccc(-c2cc3c(=O)n(CC(=O)N4CCN(c5ccc(OC)cc5)CC4)ncn3n2)cc1
• InChI: InChI=1S/C26H28N6O3/c1-3-19-4-6-20(7-5-19)23-16-24-26(34)31(27-18-32(24)28-23)17-25(33)30-14-12-29(13-15-30)21-8-10-22(35-2)11-9-21/h4-11,16,18H,3,12-15,17H2,1-2H3
• InChIKey: UTBCHGXRXUNZMX-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 84.97 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.55
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylphenyl)-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[1,5-d][1,2,4]triazin-4-one?

The IUPAC name of 2-(4-ethylphenyl)-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[1,5-d][1,2,4]triazin-4-one (CID 50926120) is 2-(4-ethylphenyl)-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[1,5-d][1,2,4]triazin-4-one.

What is the SMILES notation for 2-(4-ethylphenyl)-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[1,5-d][1,2,4]triazin-4-one?

The canonical SMILES for 2-(4-ethylphenyl)-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[1,5-d][1,2,4]triazin-4-one is CCc1ccc(-c2cc3c(=O)n(CC(=O)N4CCN(c5ccc(OC)cc5)CC4)ncn3n2)cc1.

What is the InChIKey of 2-(4-ethylphenyl)-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[1,5-d][1,2,4]triazin-4-one?

The InChIKey is UTBCHGXRXUNZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O3/c1-3-19-4-6-20(7-5-19)23-16-24-26(34)31(27-18-32(24)28-23)17-25(33)30-14-12-29(13-15-30)21-8-10-22(35-2)11-9-21/h4-11,16,18H,3,12-15,17H2,1-2H3.

What are the key properties of 2-(4-ethylphenyl)-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[1,5-d][1,2,4]triazin-4-one?

2-(4-ethylphenyl)-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[1,5-d][1,2,4]triazin-4-one has a molecular weight of 472.55 g/mol, XLogP of 2.48, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-ethylphenyl)-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[1,5-d][1,2,4]triazin-4-one is sourced from PubChem (CID 50926120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).