3-[3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]thiolane 1,1-dioxide

C11H14F3N3O2S — CID 82587045

IUPAC3-[3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(n2nc(C(F)(F)F)c3c2CCNC3)C1
InChIInChI=1S/C11H14F3N3O2S/c12-11(13,14)10-8-5-15-3-1-9(8)17(16-10)7-2-4-20(18,19)6-7/h7,15H,1-6H2
InChIKeyATPOPJJZLLUIBO-UHFFFAOYSA-N
MW309.31 g/mol
LogP0.91
Rot. Bonds1

About 3-[3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]thiolane 1,1-dioxide

3-[3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]thiolane 1,1-dioxide (PubChem CID 82587045) has the molecular formula C11H14F3N3O2S and a molecular weight of 309.31 g/mol. Its IUPAC name is 3-[3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]thiolane 1,1-dioxide
PubChem CID82587045
Molecular FormulaC11H14F3N3O2S
Molecular Weight309.31 g/mol
Exact Mass309.08
IUPAC Name3-[3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(n2nc(C(F)(F)F)c3c2CCNC3)C1
InChIInChI=1S/C11H14F3N3O2S/c12-11(13,14)10-8-5-15-3-1-9(8)17(16-10)7-2-4-20(18,19)6-7/h7,15H,1-6H2
InChIKeyATPOPJJZLLUIBO-UHFFFAOYSA-N
XLogP0.91
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.31
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]thiolane 1,1-dioxide (CID 82587045) is 3-[3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]thiolane 1,1-dioxide is O=S1(=O)CCC(n2nc(C(F)(F)F)c3c2CCNC3)C1.
What is the InChIKey of 3-[3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]thiolane 1,1-dioxide?
The InChIKey is ATPOPJJZLLUIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O2S/c12-11(13,14)10-8-5-15-3-1-9(8)17(16-10)7-2-4-20(18,19)6-7/h7,15H,1-6H2.
What are the key properties of 3-[3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]thiolane 1,1-dioxide?
3-[3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]thiolane 1,1-dioxide has a molecular weight of 309.31 g/mol, XLogP of 0.91, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 82587045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).