1-propan-2-yl-3-(trifluoromethyl)-4,6-dihydrothieno[3,4-d]pyrazole 5,5-dioxide

C9H11F3N2O2S — CID 90162772

IUPAC1-propan-2-yl-3-(trifluoromethyl)-4,6-dihydrothieno[3,4-d]pyrazole 5,5-dioxide
SMILESCC(C)n1nc(C(F)(F)F)c2c1CS(=O)(=O)C2
InChIInChI=1S/C9H11F3N2O2S/c1-5(2)14-7-4-17(15,16)3-6(7)8(13-14)9(10,11)12/h5H,3-4H2,1-2H3
InChIKeyVNJOBGYKDZEUHX-UHFFFAOYSA-N
MW268.26 g/mol
LogP1.91
Rot. Bonds1

About 1-propan-2-yl-3-(trifluoromethyl)-4,6-dihydrothieno[3,4-d]pyrazole 5,5-dioxide

1-propan-2-yl-3-(trifluoromethyl)-4,6-dihydrothieno[3,4-d]pyrazole 5,5-dioxide (PubChem CID 90162772) has the molecular formula C9H11F3N2O2S and a molecular weight of 268.26 g/mol. Its IUPAC name is 1-propan-2-yl-3-(trifluoromethyl)-4,6-dihydrothieno[3,4-d]pyrazole 5,5-dioxide.

Molecular Properties

Compound Name1-propan-2-yl-3-(trifluoromethyl)-4,6-dihydrothieno[3,4-d]pyrazole 5,5-dioxide
PubChem CID90162772
Molecular FormulaC9H11F3N2O2S
Molecular Weight268.26 g/mol
Exact Mass268.05
IUPAC Name1-propan-2-yl-3-(trifluoromethyl)-4,6-dihydrothieno[3,4-d]pyrazole 5,5-dioxide
SMILESCC(C)n1nc(C(F)(F)F)c2c1CS(=O)(=O)C2
InChIInChI=1S/C9H11F3N2O2S/c1-5(2)14-7-4-17(15,16)3-6(7)8(13-14)9(10,11)12/h5H,3-4H2,1-2H3
InChIKeyVNJOBGYKDZEUHX-UHFFFAOYSA-N
XLogP1.91
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 51.91
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-[[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
3-(1,1-difluoroethyl)-1-propan-2-yl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole 5,5-dioxide
CID 90162133
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-propan-2-yl-3-(trifluoromethyl)-4,6-dihydrothieno[3,4-d]pyrazole 5,5-dioxide?
The IUPAC name of 1-propan-2-yl-3-(trifluoromethyl)-4,6-dihydrothieno[3,4-d]pyrazole 5,5-dioxide (CID 90162772) is 1-propan-2-yl-3-(trifluoromethyl)-4,6-dihydrothieno[3,4-d]pyrazole 5,5-dioxide.
What is the SMILES notation for 1-propan-2-yl-3-(trifluoromethyl)-4,6-dihydrothieno[3,4-d]pyrazole 5,5-dioxide?
The canonical SMILES for 1-propan-2-yl-3-(trifluoromethyl)-4,6-dihydrothieno[3,4-d]pyrazole 5,5-dioxide is CC(C)n1nc(C(F)(F)F)c2c1CS(=O)(=O)C2.
What is the InChIKey of 1-propan-2-yl-3-(trifluoromethyl)-4,6-dihydrothieno[3,4-d]pyrazole 5,5-dioxide?
The InChIKey is VNJOBGYKDZEUHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O2S/c1-5(2)14-7-4-17(15,16)3-6(7)8(13-14)9(10,11)12/h5H,3-4H2,1-2H3.
What are the key properties of 1-propan-2-yl-3-(trifluoromethyl)-4,6-dihydrothieno[3,4-d]pyrazole 5,5-dioxide?
1-propan-2-yl-3-(trifluoromethyl)-4,6-dihydrothieno[3,4-d]pyrazole 5,5-dioxide has a molecular weight of 268.26 g/mol, XLogP of 1.91, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-3-(trifluoromethyl)-4,6-dihydrothieno[3,4-d]pyrazole 5,5-dioxide is sourced from PubChem (CID 90162772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).