2-(3,4-dimethoxyphenyl)-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylsulfanyl]-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one

C24H23N5O4S — CID 27373839

IUPAC2-(3,4-dimethoxyphenyl)-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylsulfanyl]-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one
SMILESCOc1ccc(-c2cc3c(=O)[nH]nc(SCc4ccc(N5CCCC5=O)cc4)n3n2)cc1OC
InChIInChI=1S/C24H23N5O4S/c1-32-20-10-7-16(12-21(20)33-2)18-13-19-23(31)25-26-24(29(19)27-18)34-14-15-5-8-17(9-6-15)28-11-3-4-22(28)30/h5-10,12-13H,3-4,11,14H2,1-2H3,(H,25,31)
InChIKeyMDFJFPUVLIFEAB-UHFFFAOYSA-N
MW477.55 g/mol
LogP3.52
Rot. Bonds7

About 2-(3,4-dimethoxyphenyl)-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylsulfanyl]-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one

2-(3,4-dimethoxyphenyl)-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylsulfanyl]-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one (PubChem CID 27373839) has the molecular formula C24H23N5O4S and a molecular weight of 477.55 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylsulfanyl]-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylsulfanyl]-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one
PubChem CID27373839
Molecular FormulaC24H23N5O4S
Molecular Weight477.55 g/mol
Exact Mass477.15
IUPAC Name2-(3,4-dimethoxyphenyl)-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylsulfanyl]-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one
SMILESCOc1ccc(-c2cc3c(=O)[nH]nc(SCc4ccc(N5CCCC5=O)cc4)n3n2)cc1OC
InChIInChI=1S/C24H23N5O4S/c1-32-20-10-7-16(12-21(20)33-2)18-13-19-23(31)25-26-24(29(19)27-18)34-14-15-5-8-17(9-6-15)28-11-3-4-22(28)30/h5-10,12-13H,3-4,11,14H2,1-2H3,(H,25,31)
InChIKeyMDFJFPUVLIFEAB-UHFFFAOYSA-N
XLogP3.52
TPSA101.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.55
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylsulfanyl]-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylsulfanyl]-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one (CID 27373839) is 2-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylsulfanyl]-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylsulfanyl]-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one is COc1ccc(-c2cc3c(=O)[nH]nc(SCc4ccc(N5CCCC5=O)cc4)n3n2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylsulfanyl]-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one?
The InChIKey is MDFJFPUVLIFEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O4S/c1-32-20-10-7-16(12-21(20)33-2)18-13-19-23(31)25-26-24(29(19)27-18)34-14-15-5-8-17(9-6-15)28-11-3-4-22(28)30/h5-10,12-13H,3-4,11,14H2,1-2H3,(H,25,31).
What are the key properties of 2-(3,4-dimethoxyphenyl)-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylsulfanyl]-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one?
2-(3,4-dimethoxyphenyl)-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylsulfanyl]-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one has a molecular weight of 477.55 g/mol, XLogP of 3.52, 7 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-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylsulfanyl]-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one is sourced from PubChem (CID 27373839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).