4-ethyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole

C14H14F3N3O2S — CID 25113044

IUPAC4-ethyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole
SMILESCCC1c2cn[nH]c2CN1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H14F3N3O2S/c1-2-13-11-7-18-19-12(11)8-20(13)23(21,22)10-5-3-9(4-6-10)14(15,16)17/h3-7,13H,2,8H2,1H3,(H,18,19)
InChIKeyZWZQGCIYJAHUGB-UHFFFAOYSA-N
MW345.35 g/mol
LogP3.08
Rot. Bonds3

About 4-ethyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole

4-ethyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole (PubChem CID 25113044) has the molecular formula C14H14F3N3O2S and a molecular weight of 345.35 g/mol. Its IUPAC name is 4-ethyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole.

Molecular Properties

Compound Name4-ethyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole
PubChem CID25113044
Molecular FormulaC14H14F3N3O2S
Molecular Weight345.35 g/mol
Exact Mass345.08
IUPAC Name4-ethyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole
SMILESCCC1c2cn[nH]c2CN1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H14F3N3O2S/c1-2-13-11-7-18-19-12(11)8-20(13)23(21,22)10-5-3-9(4-6-10)14(15,16)17/h3-7,13H,2,8H2,1H3,(H,18,19)
InChIKeyZWZQGCIYJAHUGB-UHFFFAOYSA-N
XLogP3.08
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole?
The IUPAC name of 4-ethyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole (CID 25113044) is 4-ethyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole.
What is the SMILES notation for 4-ethyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole?
The canonical SMILES for 4-ethyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole is CCC1c2cn[nH]c2CN1S(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-ethyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole?
The InChIKey is ZWZQGCIYJAHUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O2S/c1-2-13-11-7-18-19-12(11)8-20(13)23(21,22)10-5-3-9(4-6-10)14(15,16)17/h3-7,13H,2,8H2,1H3,(H,18,19).
What are the key properties of 4-ethyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole?
4-ethyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole has a molecular weight of 345.35 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole is sourced from PubChem (CID 25113044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).