1-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole 5,5-dioxide

C8H9F3N2O2S — CID 90167801

IUPAC1-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole 5,5-dioxide
SMILESCn1nc(C(F)(F)F)c2c1CCS(=O)(=O)C2
InChIInChI=1S/C8H9F3N2O2S/c1-13-6-2-3-16(14,15)4-5(6)7(12-13)8(9,10)11/h2-4H2,1H3
InChIKeyFEKQJVDULMQAJX-UHFFFAOYSA-N
MW254.23 g/mol
LogP0.91
Rot. Bonds

About 1-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole 5,5-dioxide

1-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole 5,5-dioxide (PubChem CID 90167801) has the molecular formula C8H9F3N2O2S and a molecular weight of 254.23 g/mol. Its IUPAC name is 1-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole 5,5-dioxide.

Molecular Properties

Compound Name1-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole 5,5-dioxide
PubChem CID90167801
Molecular FormulaC8H9F3N2O2S
Molecular Weight254.23 g/mol
Exact Mass254.03
IUPAC Name1-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole 5,5-dioxide
SMILESCn1nc(C(F)(F)F)c2c1CCS(=O)(=O)C2
InChIInChI=1S/C8H9F3N2O2S/c1-13-6-2-3-16(14,15)4-5(6)7(12-13)8(9,10)11/h2-4H2,1H3
InChIKeyFEKQJVDULMQAJX-UHFFFAOYSA-N
XLogP0.91
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.23
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[5-(2,2-difluoroethyl)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole
CID 89164389
3-(1,1-Difluoroethyl)-1-propan-2-yl-4,6-dihydrothieno[3,4-d]pyrazole 5,5-dioxide
CID 90162089
3-(1,1-difluoroethyl)-1-propan-2-yl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole
CID 90162114
3-(1,1-difluoroethyl)-1-propan-2-yl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole 5,5-dioxide
CID 90162133
1-Isopropyl-3-(trifluoromethyl)-1,4,6,7-tetrahydrothiopyrano[4,3-c]pyrazole
CID 90162753
1-Methyl-3-(trifluoromethyl)-1,4,6,7-tetrahydrothiopyrano[4,3-c]pyrazole
CID 90167686
2,6-dimethyl-3-(trifluoromethylsulfonylmethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine
CID 90452351
1-Ethyl-3-(trifluoromethyl)-1,4,6,7-tetrahydrothiopyrano[4,3-c]pyrazole
CID 121214688
1-propan-2-yl-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole 5,5-dioxide
CID 129129637
1-Ethyl-3-(trifluoromethyl)-4,6-dihydrothieno[3,4-c]pyrazole 5,5-dioxide
CID 129129704
4-[4-Methyl-5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]-1-methylsulfonylpiperidine
CID 134331566
4-[5-Ethyl-4-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-methylsulfonylpiperidine
CID 134331570

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole 5,5-dioxide?
The IUPAC name of 1-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole 5,5-dioxide (CID 90167801) is 1-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole 5,5-dioxide.
What is the SMILES notation for 1-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole 5,5-dioxide?
The canonical SMILES for 1-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole 5,5-dioxide is Cn1nc(C(F)(F)F)c2c1CCS(=O)(=O)C2.
What is the InChIKey of 1-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole 5,5-dioxide?
The InChIKey is FEKQJVDULMQAJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O2S/c1-13-6-2-3-16(14,15)4-5(6)7(12-13)8(9,10)11/h2-4H2,1H3.
What are the key properties of 1-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole 5,5-dioxide?
1-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole 5,5-dioxide has a molecular weight of 254.23 g/mol, XLogP of 0.91, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole 5,5-dioxide is sourced from PubChem (CID 90167801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).