2-[2-(4-methoxyphenyl)-7-methyl-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide

C21H26N6O3 — CID 20953702

IUPAC2-[2-(4-methoxyphenyl)-7-methyl-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide
SMILESCOc1ccc(-c2cc3c(=O)n(CC(=O)NCCN4CCCC4)nc(C)n3n2)cc1
InChIInChI=1S/C21H26N6O3/c1-15-23-26(14-20(28)22-9-12-25-10-3-4-11-25)21(29)19-13-18(24-27(15)19)16-5-7-17(30-2)8-6-16/h5-8,13H,3-4,9-12,14H2,1-2H3,(H,22,28)
InChIKeyAUKADQCLJLBRMG-UHFFFAOYSA-N
MW410.48 g/mol
LogP1.09
Rot. Bonds7

About 2-[2-(4-methoxyphenyl)-7-methyl-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide

2-[2-(4-methoxyphenyl)-7-methyl-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide (PubChem CID 20953702) has the molecular formula C21H26N6O3 and a molecular weight of 410.48 g/mol. Its IUPAC name is 2-[2-(4-methoxyphenyl)-7-methyl-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide.

Molecular Properties

Compound Name2-[2-(4-methoxyphenyl)-7-methyl-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide
PubChem CID20953702
Molecular FormulaC21H26N6O3
Molecular Weight410.48 g/mol
Exact Mass410.21
IUPAC Name2-[2-(4-methoxyphenyl)-7-methyl-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide
SMILESCOc1ccc(-c2cc3c(=O)n(CC(=O)NCCN4CCCC4)nc(C)n3n2)cc1
InChIInChI=1S/C21H26N6O3/c1-15-23-26(14-20(28)22-9-12-25-10-3-4-11-25)21(29)19-13-18(24-27(15)19)16-5-7-17(30-2)8-6-16/h5-8,13H,3-4,9-12,14H2,1-2H3,(H,22,28)
InChIKeyAUKADQCLJLBRMG-UHFFFAOYSA-N
XLogP1.09
TPSA93.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methoxyphenyl)-7-methyl-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide?
The IUPAC name of 2-[2-(4-methoxyphenyl)-7-methyl-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide (CID 20953702) is 2-[2-(4-methoxyphenyl)-7-methyl-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide.
What is the SMILES notation for 2-[2-(4-methoxyphenyl)-7-methyl-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide?
The canonical SMILES for 2-[2-(4-methoxyphenyl)-7-methyl-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide is COc1ccc(-c2cc3c(=O)n(CC(=O)NCCN4CCCC4)nc(C)n3n2)cc1.
What is the InChIKey of 2-[2-(4-methoxyphenyl)-7-methyl-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide?
The InChIKey is AUKADQCLJLBRMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O3/c1-15-23-26(14-20(28)22-9-12-25-10-3-4-11-25)21(29)19-13-18(24-27(15)19)16-5-7-17(30-2)8-6-16/h5-8,13H,3-4,9-12,14H2,1-2H3,(H,22,28).
What are the key properties of 2-[2-(4-methoxyphenyl)-7-methyl-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide?
2-[2-(4-methoxyphenyl)-7-methyl-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide has a molecular weight of 410.48 g/mol, XLogP of 1.09, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methoxyphenyl)-7-methyl-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide is sourced from PubChem (CID 20953702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).