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

C23H21N5O2S — CID 50786781

IUPAC2-(4-methylphenyl)-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylsulfanyl]-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one
SMILESCc1ccc(-c2cc3c(=O)[nH]nc(SCc4ccc(N5CCCC5=O)cc4)n3n2)cc1
InChIInChI=1S/C23H21N5O2S/c1-15-4-8-17(9-5-15)19-13-20-22(30)24-25-23(28(20)26-19)31-14-16-6-10-18(11-7-16)27-12-2-3-21(27)29/h4-11,13H,2-3,12,14H2,1H3,(H,24,30)
InChIKeyZWSOQODSJLVHQS-UHFFFAOYSA-N
MW431.52 g/mol
LogP3.81
Rot. Bonds5

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

2-(4-methylphenyl)-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylsulfanyl]-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one (PubChem CID 50786781) has the molecular formula C23H21N5O2S and a molecular weight of 431.52 g/mol. Its IUPAC name is 2-(4-methylphenyl)-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylsulfanyl]-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-(4-methylphenyl)-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylsulfanyl]-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one
PubChem CID50786781
Molecular FormulaC23H21N5O2S
Molecular Weight431.52 g/mol
Exact Mass431.14
IUPAC Name2-(4-methylphenyl)-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylsulfanyl]-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one
SMILESCc1ccc(-c2cc3c(=O)[nH]nc(SCc4ccc(N5CCCC5=O)cc4)n3n2)cc1
InChIInChI=1S/C23H21N5O2S/c1-15-4-8-17(9-5-15)19-13-20-22(30)24-25-23(28(20)26-19)31-14-16-6-10-18(11-7-16)27-12-2-3-21(27)29/h4-11,13H,2-3,12,14H2,1H3,(H,24,30)
InChIKeyZWSOQODSJLVHQS-UHFFFAOYSA-N
XLogP3.81
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-ethoxyphenyl)-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylsulfanyl]-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one
CID 50786665
2-(4-methylphenyl)-7-[(2-methylphenyl)methylsulfanyl]-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one
CID 50786662
7-benzylsulfanyl-2-(4-ethoxyphenyl)-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one
CID 50786576
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
N-cyclopentyl-2-[[2-(4-ethylphenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetamide
CID 50771831
ethane;1-(4-methylphenyl)pyrrolidin-2-one
CID 143607645
N-[(4-chlorophenyl)methyl]-2-[[2-(4-ethylphenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetamide
CID 50771940
N-(4-butylphenyl)-2-[[2-(4-ethylphenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetamide
CID 50771910
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
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
5-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1H-indazole-3-carboxamide
CID 78859139
1-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one
CID 822790

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-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-methylphenyl)-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylsulfanyl]-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one (CID 50786781) is 2-(4-methylphenyl)-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-methylphenyl)-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-methylphenyl)-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylsulfanyl]-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one is Cc1ccc(-c2cc3c(=O)[nH]nc(SCc4ccc(N5CCCC5=O)cc4)n3n2)cc1.
What is the InChIKey of 2-(4-methylphenyl)-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylsulfanyl]-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one?
The InChIKey is ZWSOQODSJLVHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O2S/c1-15-4-8-17(9-5-15)19-13-20-22(30)24-25-23(28(20)26-19)31-14-16-6-10-18(11-7-16)27-12-2-3-21(27)29/h4-11,13H,2-3,12,14H2,1H3,(H,24,30).
What are the key properties of 2-(4-methylphenyl)-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylsulfanyl]-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one?
2-(4-methylphenyl)-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylsulfanyl]-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one has a molecular weight of 431.52 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylsulfanyl]-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one is sourced from PubChem (CID 50786781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).