1,3-dimethyl-4-methylsulfanyl-6-[1-(trifluoromethyl)pyrazole-4-carbonyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-one

C15H15F3N4O2S — CID 171808257

IUPAC1,3-dimethyl-4-methylsulfanyl-6-[1-(trifluoromethyl)pyrazole-4-carbonyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-one
SMILESCSc1c2c(n(C)c(=O)c1C)CN(C(=O)c1cnn(C(F)(F)F)c1)C2
InChIInChI=1S/C15H15F3N4O2S/c1-8-12(25-3)10-6-21(7-11(10)20(2)13(8)23)14(24)9-4-19-22(5-9)15(16,17)18/h4-5H,6-7H2,1-3H3
InChIKeyWBKRDPTXDLELPQ-UHFFFAOYSA-N
MW372.37 g/mol
LogP2.24
Rot. Bonds2

About 1,3-dimethyl-4-methylsulfanyl-6-[1-(trifluoromethyl)pyrazole-4-carbonyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-one

1,3-dimethyl-4-methylsulfanyl-6-[1-(trifluoromethyl)pyrazole-4-carbonyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-one (PubChem CID 171808257) has the molecular formula C15H15F3N4O2S and a molecular weight of 372.37 g/mol. Its IUPAC name is 1,3-dimethyl-4-methylsulfanyl-6-[1-(trifluoromethyl)pyrazole-4-carbonyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-one.

Molecular Properties

Compound Name1,3-dimethyl-4-methylsulfanyl-6-[1-(trifluoromethyl)pyrazole-4-carbonyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-one
PubChem CID171808257
Molecular FormulaC15H15F3N4O2S
Molecular Weight372.37 g/mol
Exact Mass372.09
IUPAC Name1,3-dimethyl-4-methylsulfanyl-6-[1-(trifluoromethyl)pyrazole-4-carbonyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-one
SMILESCSc1c2c(n(C)c(=O)c1C)CN(C(=O)c1cnn(C(F)(F)F)c1)C2
InChIInChI=1S/C15H15F3N4O2S/c1-8-12(25-3)10-6-21(7-11(10)20(2)13(8)23)14(24)9-4-19-22(5-9)15(16,17)18/h4-5H,6-7H2,1-3H3
InChIKeyWBKRDPTXDLELPQ-UHFFFAOYSA-N
XLogP2.24
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.37
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1,3-dimethyl-4-methylsulfanyl-6-[1-(trifluoromethyl)pyrazole-4-carbonyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-4-methylsulfanyl-6-[1-(trifluoromethyl)pyrazole-4-carbonyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-one?
The IUPAC name of 1,3-dimethyl-4-methylsulfanyl-6-[1-(trifluoromethyl)pyrazole-4-carbonyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-one (CID 171808257) is 1,3-dimethyl-4-methylsulfanyl-6-[1-(trifluoromethyl)pyrazole-4-carbonyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-one.
What is the SMILES notation for 1,3-dimethyl-4-methylsulfanyl-6-[1-(trifluoromethyl)pyrazole-4-carbonyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-one?
The canonical SMILES for 1,3-dimethyl-4-methylsulfanyl-6-[1-(trifluoromethyl)pyrazole-4-carbonyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-one is CSc1c2c(n(C)c(=O)c1C)CN(C(=O)c1cnn(C(F)(F)F)c1)C2.
What is the InChIKey of 1,3-dimethyl-4-methylsulfanyl-6-[1-(trifluoromethyl)pyrazole-4-carbonyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-one?
The InChIKey is WBKRDPTXDLELPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N4O2S/c1-8-12(25-3)10-6-21(7-11(10)20(2)13(8)23)14(24)9-4-19-22(5-9)15(16,17)18/h4-5H,6-7H2,1-3H3.
What are the key properties of 1,3-dimethyl-4-methylsulfanyl-6-[1-(trifluoromethyl)pyrazole-4-carbonyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-one?
1,3-dimethyl-4-methylsulfanyl-6-[1-(trifluoromethyl)pyrazole-4-carbonyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-one has a molecular weight of 372.37 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-4-methylsulfanyl-6-[1-(trifluoromethyl)pyrazole-4-carbonyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-one is sourced from PubChem (CID 171808257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).