2-(4-ethoxyphenyl)-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylsulfanyl]-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one

C24H23N5O3S — CID 50786665

IUPAC2-(4-ethoxyphenyl)-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylsulfanyl]-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one
SMILESCCOc1ccc(-c2cc3c(=O)[nH]nc(SCc4ccc(N5CCCC5=O)cc4)n3n2)cc1
InChIInChI=1S/C24H23N5O3S/c1-2-32-19-11-7-17(8-12-19)20-14-21-23(31)25-26-24(29(21)27-20)33-15-16-5-9-18(10-6-16)28-13-3-4-22(28)30/h5-12,14H,2-4,13,15H2,1H3,(H,25,31)
InChIKeyUVKATLHRDRKZRW-UHFFFAOYSA-N
MW461.55 g/mol
LogP3.90
Rot. Bonds7

About 2-(4-ethoxyphenyl)-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylsulfanyl]-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one

2-(4-ethoxyphenyl)-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylsulfanyl]-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one (PubChem CID 50786665) has the molecular formula C24H23N5O3S and a molecular weight of 461.55 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylsulfanyl]-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylsulfanyl]-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one
PubChem CID50786665
Molecular FormulaC24H23N5O3S
Molecular Weight461.55 g/mol
Exact Mass461.15
IUPAC Name2-(4-ethoxyphenyl)-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylsulfanyl]-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one
SMILESCCOc1ccc(-c2cc3c(=O)[nH]nc(SCc4ccc(N5CCCC5=O)cc4)n3n2)cc1
InChIInChI=1S/C24H23N5O3S/c1-2-32-19-11-7-17(8-12-19)20-14-21-23(31)25-26-24(29(21)27-20)33-15-16-5-9-18(10-6-16)28-13-3-4-22(28)30/h5-12,14H,2-4,13,15H2,1H3,(H,25,31)
InChIKeyUVKATLHRDRKZRW-UHFFFAOYSA-N
XLogP3.90
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.55
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-methylphenyl)-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylsulfanyl]-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one
CID 50786781
7-benzylsulfanyl-2-(4-ethoxyphenyl)-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one
CID 50786576
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
2-(3-chloro-4-ethoxyphenyl)-5-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]pyrazolo[1,5-a]pyrazin-4-one
CID 71823989
N-[(4-ethoxyphenyl)methyl]-N-methyl-4-(2-oxopyrrolidin-1-yl)benzamide
CID 27822823
2-(4-ethoxyphenyl)-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]acetamide
CID 90551074
2-[[2-(4-fluorophenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetonitrile
CID 50786684
7-(4-ethoxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-5,6-dihydroimidazo[2,1-c][1,2,4]triazole
CID 27652772
2-[[2-(4-methylphenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 50786712
1-[4-[(3,4-difluorophenyl)methoxy]phenyl]pyrrolidin-2-one
CID 141084193
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
7-[(4-chlorophenyl)methylsulfanyl]-2-(furan-2-yl)-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one
CID 27373910

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylsulfanyl]-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one?
The IUPAC name of 2-(4-ethoxyphenyl)-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylsulfanyl]-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one (CID 50786665) is 2-(4-ethoxyphenyl)-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylsulfanyl]-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one.
What is the SMILES notation for 2-(4-ethoxyphenyl)-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylsulfanyl]-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one?
The canonical SMILES for 2-(4-ethoxyphenyl)-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylsulfanyl]-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one is CCOc1ccc(-c2cc3c(=O)[nH]nc(SCc4ccc(N5CCCC5=O)cc4)n3n2)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylsulfanyl]-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one?
The InChIKey is UVKATLHRDRKZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O3S/c1-2-32-19-11-7-17(8-12-19)20-14-21-23(31)25-26-24(29(21)27-20)33-15-16-5-9-18(10-6-16)28-13-3-4-22(28)30/h5-12,14H,2-4,13,15H2,1H3,(H,25,31).
What are the key properties of 2-(4-ethoxyphenyl)-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylsulfanyl]-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one?
2-(4-ethoxyphenyl)-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylsulfanyl]-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one has a molecular weight of 461.55 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylsulfanyl]-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one is sourced from PubChem (CID 50786665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).