3-[3-(trifluoromethylsulfanyl)phenyl]-2,7-dihydropyrazolo[3,4-b]pyridin-4-one

C13H8F3N3OS — CID 137025585

IUPAC3-[3-(trifluoromethylsulfanyl)phenyl]-2,7-dihydropyrazolo[3,4-b]pyridin-4-one
SMILESO=c1cc[nH]c2n[nH]c(-c3cccc(SC(F)(F)F)c3)c12
InChIInChI=1S/C13H8F3N3OS/c14-13(15,16)21-8-3-1-2-7(6-8)11-10-9(20)4-5-17-12(10)19-18-11/h1-6H,(H2,17,18,19,20)
InChIKeyLMUJLSFGAUBWAG-UHFFFAOYSA-N
MW311.29 g/mol
LogP3.53
Rot. Bonds2

About 3-[3-(trifluoromethylsulfanyl)phenyl]-2,7-dihydropyrazolo[3,4-b]pyridin-4-one

3-[3-(trifluoromethylsulfanyl)phenyl]-2,7-dihydropyrazolo[3,4-b]pyridin-4-one (PubChem CID 137025585) has the molecular formula C13H8F3N3OS and a molecular weight of 311.29 g/mol. Its IUPAC name is 3-[3-(trifluoromethylsulfanyl)phenyl]-2,7-dihydropyrazolo[3,4-b]pyridin-4-one.

Molecular Properties

Compound Name3-[3-(trifluoromethylsulfanyl)phenyl]-2,7-dihydropyrazolo[3,4-b]pyridin-4-one
PubChem CID137025585
Molecular FormulaC13H8F3N3OS
Molecular Weight311.29 g/mol
Exact Mass311.03
IUPAC Name3-[3-(trifluoromethylsulfanyl)phenyl]-2,7-dihydropyrazolo[3,4-b]pyridin-4-one
SMILESO=c1cc[nH]c2n[nH]c(-c3cccc(SC(F)(F)F)c3)c12
InChIInChI=1S/C13H8F3N3OS/c14-13(15,16)21-8-3-1-2-7(6-8)11-10-9(20)4-5-17-12(10)19-18-11/h1-6H,(H2,17,18,19,20)
InChIKeyLMUJLSFGAUBWAG-UHFFFAOYSA-N
XLogP3.53
TPSA61.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(trifluoromethylsulfanyl)phenyl]-2,7-dihydropyrazolo[3,4-b]pyridin-4-one?
The IUPAC name of 3-[3-(trifluoromethylsulfanyl)phenyl]-2,7-dihydropyrazolo[3,4-b]pyridin-4-one (CID 137025585) is 3-[3-(trifluoromethylsulfanyl)phenyl]-2,7-dihydropyrazolo[3,4-b]pyridin-4-one.
What is the SMILES notation for 3-[3-(trifluoromethylsulfanyl)phenyl]-2,7-dihydropyrazolo[3,4-b]pyridin-4-one?
The canonical SMILES for 3-[3-(trifluoromethylsulfanyl)phenyl]-2,7-dihydropyrazolo[3,4-b]pyridin-4-one is O=c1cc[nH]c2n[nH]c(-c3cccc(SC(F)(F)F)c3)c12.
What is the InChIKey of 3-[3-(trifluoromethylsulfanyl)phenyl]-2,7-dihydropyrazolo[3,4-b]pyridin-4-one?
The InChIKey is LMUJLSFGAUBWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3N3OS/c14-13(15,16)21-8-3-1-2-7(6-8)11-10-9(20)4-5-17-12(10)19-18-11/h1-6H,(H2,17,18,19,20).
What are the key properties of 3-[3-(trifluoromethylsulfanyl)phenyl]-2,7-dihydropyrazolo[3,4-b]pyridin-4-one?
3-[3-(trifluoromethylsulfanyl)phenyl]-2,7-dihydropyrazolo[3,4-b]pyridin-4-one has a molecular weight of 311.29 g/mol, XLogP of 3.53, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(trifluoromethylsulfanyl)phenyl]-2,7-dihydropyrazolo[3,4-b]pyridin-4-one is sourced from PubChem (CID 137025585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).