(3aR,6aS)-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

C11H15F3N4O2S — CID 120714040

IUPAC(3aR,6aS)-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESO=S(=O)(c1cnn(CC(F)(F)F)c1)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C11H15F3N4O2S/c12-11(13,14)7-17-6-10(3-16-17)21(19,20)18-4-8-1-15-2-9(8)5-18/h3,6,8-9,15H,1-2,4-5,7H2/t8-,9+
InChIKeyYUHOOFDSYKLFEY-DTORHVGOSA-N
MW324.33 g/mol
LogP0.29
Rot. Bonds3

About (3aR,6aS)-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

(3aR,6aS)-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 120714040) has the molecular formula C11H15F3N4O2S and a molecular weight of 324.33 g/mol. Its IUPAC name is (3aR,6aS)-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aR,6aS)-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID120714040
Molecular FormulaC11H15F3N4O2S
Molecular Weight324.33 g/mol
Exact Mass324.09
IUPAC Name(3aR,6aS)-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESO=S(=O)(c1cnn(CC(F)(F)F)c1)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C11H15F3N4O2S/c12-11(13,14)7-17-6-10(3-16-17)21(19,20)18-4-8-1-15-2-9(8)5-18/h3,6,8-9,15H,1-2,4-5,7H2/t8-,9+
InChIKeyYUHOOFDSYKLFEY-DTORHVGOSA-N
XLogP0.29
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,6aS)-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of (3aR,6aS)-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 120714040) is (3aR,6aS)-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for (3aR,6aS)-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for (3aR,6aS)-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is O=S(=O)(c1cnn(CC(F)(F)F)c1)N1C[C@H]2CNC[C@H]2C1.
What is the InChIKey of (3aR,6aS)-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is YUHOOFDSYKLFEY-DTORHVGOSA-N. The full InChI is InChI=1S/C11H15F3N4O2S/c12-11(13,14)7-17-6-10(3-16-17)21(19,20)18-4-8-1-15-2-9(8)5-18/h3,6,8-9,15H,1-2,4-5,7H2/t8-,9+.
What are the key properties of (3aR,6aS)-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
(3aR,6aS)-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 324.33 g/mol, XLogP of 0.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 120714040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).