2-(3,4-dimethoxyphenyl)-7-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one

C20H23N5O4S — CID 50771695

IUPAC2-(3,4-dimethoxyphenyl)-7-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one
SMILESCOc1ccc(-c2cc3c(=O)[nH]nc(SCC(=O)N4CCCCC4)n3n2)cc1OC
InChIInChI=1S/C20H23N5O4S/c1-28-16-7-6-13(10-17(16)29-2)14-11-15-19(27)21-22-20(25(15)23-14)30-12-18(26)24-8-4-3-5-9-24/h6-7,10-11H,3-5,8-9,12H2,1-2H3,(H,21,27)
InChIKeyDMWORZBPQFDOIY-UHFFFAOYSA-N
MW429.50 g/mol
LogP2.21
Rot. Bonds6

About 2-(3,4-dimethoxyphenyl)-7-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one

2-(3,4-dimethoxyphenyl)-7-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one (PubChem CID 50771695) has the molecular formula C20H23N5O4S and a molecular weight of 429.50 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-7-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-7-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one
PubChem CID50771695
Molecular FormulaC20H23N5O4S
Molecular Weight429.50 g/mol
Exact Mass429.15
IUPAC Name2-(3,4-dimethoxyphenyl)-7-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one
SMILESCOc1ccc(-c2cc3c(=O)[nH]nc(SCC(=O)N4CCCCC4)n3n2)cc1OC
InChIInChI=1S/C20H23N5O4S/c1-28-16-7-6-13(10-17(16)29-2)14-11-15-19(27)21-22-20(25(15)23-14)30-12-18(26)24-8-4-3-5-9-24/h6-7,10-11H,3-5,8-9,12H2,1-2H3,(H,21,27)
InChIKeyDMWORZBPQFDOIY-UHFFFAOYSA-N
XLogP2.21
TPSA101.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(4-ethylphenyl)-7-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one
CID 50772062
2-[[2-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-phenylacetamide
CID 50771643
2-[[2-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 50771662
2-[[2-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 50771545
2-(4-ethylphenyl)-7-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one
CID 50771832
1-(azepan-1-yl)-2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]ethanone
CID 5310469
2-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]sulfanyl-1-[(3R)-3-methylpiperidin-1-yl]ethanone
CID 7435470
2-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]sulfanyl-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone
CID 7435499
7-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanyl-2-(furan-2-yl)-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one
CID 50786603
N-cyclopentyl-2-[[2-(4-ethylphenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetamide
CID 50771831
2-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone
CID 3181060
[2-(azocan-1-yl)-2-oxoethyl] 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetate
CID 8678145

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-7-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-7-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one (CID 50771695) is 2-(3,4-dimethoxyphenyl)-7-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-7-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-7-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one is COc1ccc(-c2cc3c(=O)[nH]nc(SCC(=O)N4CCCCC4)n3n2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-7-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one?
The InChIKey is DMWORZBPQFDOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O4S/c1-28-16-7-6-13(10-17(16)29-2)14-11-15-19(27)21-22-20(25(15)23-14)30-12-18(26)24-8-4-3-5-9-24/h6-7,10-11H,3-5,8-9,12H2,1-2H3,(H,21,27).
What are the key properties of 2-(3,4-dimethoxyphenyl)-7-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one?
2-(3,4-dimethoxyphenyl)-7-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one has a molecular weight of 429.50 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-7-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one is sourced from PubChem (CID 50771695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).