1-ethyl-3-(trifluoromethyl)-4,6-dihydrothieno[3,4-d]pyrazole 5,5-dioxide

C8H9F3N2O2S — CID 129129704

IUPAC1-ethyl-3-(trifluoromethyl)-4,6-dihydrothieno[3,4-d]pyrazole 5,5-dioxide
SMILESCCn1nc(C(F)(F)F)c2c1CS(=O)(=O)C2
InChIInChI=1S/C8H9F3N2O2S/c1-2-13-6-4-16(14,15)3-5(6)7(12-13)8(9,10)11/h2-4H2,1H3
InChIKeyLCHHJESNDOQVHI-UHFFFAOYSA-N
MW254.23 g/mol
LogP1.35
Rot. Bonds1

About 1-ethyl-3-(trifluoromethyl)-4,6-dihydrothieno[3,4-d]pyrazole 5,5-dioxide

1-ethyl-3-(trifluoromethyl)-4,6-dihydrothieno[3,4-d]pyrazole 5,5-dioxide (PubChem CID 129129704) has the molecular formula C8H9F3N2O2S and a molecular weight of 254.23 g/mol. Its IUPAC name is 1-ethyl-3-(trifluoromethyl)-4,6-dihydrothieno[3,4-d]pyrazole 5,5-dioxide.

Molecular Properties

Compound Name1-ethyl-3-(trifluoromethyl)-4,6-dihydrothieno[3,4-d]pyrazole 5,5-dioxide
PubChem CID129129704
Molecular FormulaC8H9F3N2O2S
Molecular Weight254.23 g/mol
Exact Mass254.03
IUPAC Name1-ethyl-3-(trifluoromethyl)-4,6-dihydrothieno[3,4-d]pyrazole 5,5-dioxide
SMILESCCn1nc(C(F)(F)F)c2c1CS(=O)(=O)C2
InChIInChI=1S/C8H9F3N2O2S/c1-2-13-6-4-16(14,15)3-5(6)7(12-13)8(9,10)11/h2-4H2,1H3
InChIKeyLCHHJESNDOQVHI-UHFFFAOYSA-N
XLogP1.35
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.23
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[4-iodo-3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole
CID 46189380
3-(5-cyano-1-methyl-3-trifluoromethyl-1H-pyrazol-4-ylmethylsulfonyl)-5,5-dimethyl-2-isoxazoline
CID 17862855
3-[[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole
CID 59006196
3-[[5-(difluoromethyl)-1,3-dimethylpyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole
CID 59612031
3-[[5-(difluoromethyl)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole
CID 66604719
5,5-dimethyl-3-[[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4H-1,2-oxazole
CID 89005532
3-[[1-ethyl-3-(iodomethyl)-5-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole
CID 89322069
3-(1,1-Difluoroethyl)-1-propan-2-yl-4,6-dihydrothieno[3,4-d]pyrazole
CID 90162086
3-(1,1-Difluoroethyl)-1-propan-2-yl-4,6-dihydrothieno[3,4-d]pyrazole 5,5-dioxide
CID 90162089
2-Propan-2-yl-3-(trifluoromethyl)-4,6-dihydrothieno[3,4-c]pyrazole
CID 90162132
1-[3-(Trifluoromethyl)-4,6-dihydrothieno[3,4-d]pyrazol-1-yl]propan-2-one
CID 90162701
1-[3-(Trifluoromethyl)-4,6-dihydrothieno[3,4-c]pyrazol-2-yl]propan-2-one
CID 90162702

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(trifluoromethyl)-4,6-dihydrothieno[3,4-d]pyrazole 5,5-dioxide?
The IUPAC name of 1-ethyl-3-(trifluoromethyl)-4,6-dihydrothieno[3,4-d]pyrazole 5,5-dioxide (CID 129129704) is 1-ethyl-3-(trifluoromethyl)-4,6-dihydrothieno[3,4-d]pyrazole 5,5-dioxide.
What is the SMILES notation for 1-ethyl-3-(trifluoromethyl)-4,6-dihydrothieno[3,4-d]pyrazole 5,5-dioxide?
The canonical SMILES for 1-ethyl-3-(trifluoromethyl)-4,6-dihydrothieno[3,4-d]pyrazole 5,5-dioxide is CCn1nc(C(F)(F)F)c2c1CS(=O)(=O)C2.
What is the InChIKey of 1-ethyl-3-(trifluoromethyl)-4,6-dihydrothieno[3,4-d]pyrazole 5,5-dioxide?
The InChIKey is LCHHJESNDOQVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O2S/c1-2-13-6-4-16(14,15)3-5(6)7(12-13)8(9,10)11/h2-4H2,1H3.
What are the key properties of 1-ethyl-3-(trifluoromethyl)-4,6-dihydrothieno[3,4-d]pyrazole 5,5-dioxide?
1-ethyl-3-(trifluoromethyl)-4,6-dihydrothieno[3,4-d]pyrazole 5,5-dioxide has a molecular weight of 254.23 g/mol, XLogP of 1.35, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(trifluoromethyl)-4,6-dihydrothieno[3,4-d]pyrazole 5,5-dioxide is sourced from PubChem (CID 129129704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).