2-[[1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]sulfonyl]-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole

C9H10F2N6O2S — CID 164931915

IUPAC2-[[1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]sulfonyl]-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole
SMILESO=S(=O)(c1ncn(CC(F)F)n1)n1cc2c(n1)CNC2
InChIInChI=1S/C9H10F2N6O2S/c10-8(11)4-16-5-13-9(15-16)20(18,19)17-3-6-1-12-2-7(6)14-17/h3,5,8,12H,1-2,4H2
InChIKeyWQRQARFOCFHEBN-UHFFFAOYSA-N
MW304.28 g/mol
LogP-0.42
Rot. Bonds4

About 2-[[1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]sulfonyl]-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole

2-[[1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]sulfonyl]-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole (PubChem CID 164931915) has the molecular formula C9H10F2N6O2S and a molecular weight of 304.28 g/mol. Its IUPAC name is 2-[[1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]sulfonyl]-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole.

Molecular Properties

Compound Name2-[[1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]sulfonyl]-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole
PubChem CID164931915
Molecular FormulaC9H10F2N6O2S
Molecular Weight304.28 g/mol
Exact Mass304.06
IUPAC Name2-[[1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]sulfonyl]-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole
SMILESO=S(=O)(c1ncn(CC(F)F)n1)n1cc2c(n1)CNC2
InChIInChI=1S/C9H10F2N6O2S/c10-8(11)4-16-5-13-9(15-16)20(18,19)17-3-6-1-12-2-7(6)14-17/h3,5,8,12H,1-2,4H2
InChIKeyWQRQARFOCFHEBN-UHFFFAOYSA-N
XLogP-0.42
TPSA94.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.28
LogP ≤ 5-0.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]sulfonyl]-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole?
The IUPAC name of 2-[[1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]sulfonyl]-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole (CID 164931915) is 2-[[1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]sulfonyl]-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole.
What is the SMILES notation for 2-[[1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]sulfonyl]-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole?
The canonical SMILES for 2-[[1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]sulfonyl]-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole is O=S(=O)(c1ncn(CC(F)F)n1)n1cc2c(n1)CNC2.
What is the InChIKey of 2-[[1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]sulfonyl]-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole?
The InChIKey is WQRQARFOCFHEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F2N6O2S/c10-8(11)4-16-5-13-9(15-16)20(18,19)17-3-6-1-12-2-7(6)14-17/h3,5,8,12H,1-2,4H2.
What are the key properties of 2-[[1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]sulfonyl]-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole?
2-[[1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]sulfonyl]-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole has a molecular weight of 304.28 g/mol, XLogP of -0.42, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]sulfonyl]-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole is sourced from PubChem (CID 164931915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).