2-[2-(4-methoxyphenyl)-7-methyl-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-(pyridin-3-ylmethyl)acetamide

C21H20N6O3 — CID 20953704

IUPAC2-[2-(4-methoxyphenyl)-7-methyl-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-(pyridin-3-ylmethyl)acetamide
SMILESCOc1ccc(-c2cc3c(=O)n(CC(=O)NCc4cccnc4)nc(C)n3n2)cc1
InChIInChI=1S/C21H20N6O3/c1-14-24-26(13-20(28)23-12-15-4-3-9-22-11-15)21(29)19-10-18(25-27(14)19)16-5-7-17(30-2)8-6-16/h3-11H,12-13H2,1-2H3,(H,23,28)
InChIKeyHLJDNDMNSVLXBH-UHFFFAOYSA-N
MW404.43 g/mol
LogP1.59
Rot. Bonds6

About 2-[2-(4-methoxyphenyl)-7-methyl-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-(pyridin-3-ylmethyl)acetamide

2-[2-(4-methoxyphenyl)-7-methyl-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 20953704) has the molecular formula C21H20N6O3 and a molecular weight of 404.43 g/mol. Its IUPAC name is 2-[2-(4-methoxyphenyl)-7-methyl-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[2-(4-methoxyphenyl)-7-methyl-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-(pyridin-3-ylmethyl)acetamide
PubChem CID20953704
Molecular FormulaC21H20N6O3
Molecular Weight404.43 g/mol
Exact Mass404.16
IUPAC Name2-[2-(4-methoxyphenyl)-7-methyl-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-(pyridin-3-ylmethyl)acetamide
SMILESCOc1ccc(-c2cc3c(=O)n(CC(=O)NCc4cccnc4)nc(C)n3n2)cc1
InChIInChI=1S/C21H20N6O3/c1-14-24-26(13-20(28)23-12-15-4-3-9-22-11-15)21(29)19-10-18(25-27(14)19)16-5-7-17(30-2)8-6-16/h3-11H,12-13H2,1-2H3,(H,23,28)
InChIKeyHLJDNDMNSVLXBH-UHFFFAOYSA-N
XLogP1.59
TPSA103.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 51.59
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-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of 2-[2-(4-methoxyphenyl)-7-methyl-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-(pyridin-3-ylmethyl)acetamide (CID 20953704) is 2-[2-(4-methoxyphenyl)-7-methyl-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-(pyridin-3-ylmethyl)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-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for 2-[2-(4-methoxyphenyl)-7-methyl-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-(pyridin-3-ylmethyl)acetamide is COc1ccc(-c2cc3c(=O)n(CC(=O)NCc4cccnc4)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-(pyridin-3-ylmethyl)acetamide?
The InChIKey is HLJDNDMNSVLXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O3/c1-14-24-26(13-20(28)23-12-15-4-3-9-22-11-15)21(29)19-10-18(25-27(14)19)16-5-7-17(30-2)8-6-16/h3-11H,12-13H2,1-2H3,(H,23,28).
What are the key properties of 2-[2-(4-methoxyphenyl)-7-methyl-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-(pyridin-3-ylmethyl)acetamide?
2-[2-(4-methoxyphenyl)-7-methyl-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 404.43 g/mol, XLogP of 1.59, 6 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-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 20953704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).