3-thiophen-2-yl-6-(trifluoromethyl)-2,7-dihydropyrazolo[3,4-b]pyridin-4-one

C11H6F3N3OS — CID 135418916

IUPAC3-thiophen-2-yl-6-(trifluoromethyl)-2,7-dihydropyrazolo[3,4-b]pyridin-4-one
SMILESO=c1cc(C(F)(F)F)[nH]c2n[nH]c(-c3cccs3)c12
InChIInChI=1S/C11H6F3N3OS/c12-11(13,14)7-4-5(18)8-9(6-2-1-3-19-6)16-17-10(8)15-7/h1-4H,(H2,15,16,17,18)
InChIKeyXOTMQNWPSJBHQJ-UHFFFAOYSA-N
MW285.25 g/mol
LogP3.00
Rot. Bonds1

About 3-thiophen-2-yl-6-(trifluoromethyl)-2,7-dihydropyrazolo[3,4-b]pyridin-4-one

3-thiophen-2-yl-6-(trifluoromethyl)-2,7-dihydropyrazolo[3,4-b]pyridin-4-one (PubChem CID 135418916) has the molecular formula C11H6F3N3OS and a molecular weight of 285.25 g/mol. Its IUPAC name is 3-thiophen-2-yl-6-(trifluoromethyl)-2,7-dihydropyrazolo[3,4-b]pyridin-4-one.

Molecular Properties

Compound Name3-thiophen-2-yl-6-(trifluoromethyl)-2,7-dihydropyrazolo[3,4-b]pyridin-4-one
PubChem CID135418916
Molecular FormulaC11H6F3N3OS
Molecular Weight285.25 g/mol
Exact Mass285.02
IUPAC Name3-thiophen-2-yl-6-(trifluoromethyl)-2,7-dihydropyrazolo[3,4-b]pyridin-4-one
SMILESO=c1cc(C(F)(F)F)[nH]c2n[nH]c(-c3cccs3)c12
InChIInChI=1S/C11H6F3N3OS/c12-11(13,14)7-4-5(18)8-9(6-2-1-3-19-6)16-17-10(8)15-7/h1-4H,(H2,15,16,17,18)
InChIKeyXOTMQNWPSJBHQJ-UHFFFAOYSA-N
XLogP3.00
TPSA61.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.25
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-thiophen-2-yl-6-(trifluoromethyl)-2,7-dihydropyrazolo[3,4-b]pyridin-4-one?
The IUPAC name of 3-thiophen-2-yl-6-(trifluoromethyl)-2,7-dihydropyrazolo[3,4-b]pyridin-4-one (CID 135418916) is 3-thiophen-2-yl-6-(trifluoromethyl)-2,7-dihydropyrazolo[3,4-b]pyridin-4-one.
What is the SMILES notation for 3-thiophen-2-yl-6-(trifluoromethyl)-2,7-dihydropyrazolo[3,4-b]pyridin-4-one?
The canonical SMILES for 3-thiophen-2-yl-6-(trifluoromethyl)-2,7-dihydropyrazolo[3,4-b]pyridin-4-one is O=c1cc(C(F)(F)F)[nH]c2n[nH]c(-c3cccs3)c12.
What is the InChIKey of 3-thiophen-2-yl-6-(trifluoromethyl)-2,7-dihydropyrazolo[3,4-b]pyridin-4-one?
The InChIKey is XOTMQNWPSJBHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F3N3OS/c12-11(13,14)7-4-5(18)8-9(6-2-1-3-19-6)16-17-10(8)15-7/h1-4H,(H2,15,16,17,18).
What are the key properties of 3-thiophen-2-yl-6-(trifluoromethyl)-2,7-dihydropyrazolo[3,4-b]pyridin-4-one?
3-thiophen-2-yl-6-(trifluoromethyl)-2,7-dihydropyrazolo[3,4-b]pyridin-4-one has a molecular weight of 285.25 g/mol, XLogP of 3.00, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-thiophen-2-yl-6-(trifluoromethyl)-2,7-dihydropyrazolo[3,4-b]pyridin-4-one is sourced from PubChem (CID 135418916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).