3,5-dimethyl-1-[2-(trifluoromethoxy)ethyl]pyrazole-4-sulfonamide

C8H12F3N3O3S — CID 81341113

IUPAC3,5-dimethyl-1-[2-(trifluoromethoxy)ethyl]pyrazole-4-sulfonamide
SMILESCc1nn(CCOC(F)(F)F)c(C)c1S(N)(=O)=O
InChIInChI=1S/C8H12F3N3O3S/c1-5-7(18(12,15)16)6(2)14(13-5)3-4-17-8(9,10)11/h3-4H2,1-2H3,(H2,12,15,16)
InChIKeyKVWDBUUFAWPOQX-UHFFFAOYSA-N
MW287.26 g/mol
LogP0.68
Rot. Bonds4

About 3,5-dimethyl-1-[2-(trifluoromethoxy)ethyl]pyrazole-4-sulfonamide

3,5-dimethyl-1-[2-(trifluoromethoxy)ethyl]pyrazole-4-sulfonamide (PubChem CID 81341113) has the molecular formula C8H12F3N3O3S and a molecular weight of 287.26 g/mol. Its IUPAC name is 3,5-dimethyl-1-[2-(trifluoromethoxy)ethyl]pyrazole-4-sulfonamide.

Molecular Properties

Compound Name3,5-dimethyl-1-[2-(trifluoromethoxy)ethyl]pyrazole-4-sulfonamide
PubChem CID81341113
Molecular FormulaC8H12F3N3O3S
Molecular Weight287.26 g/mol
Exact Mass287.06
IUPAC Name3,5-dimethyl-1-[2-(trifluoromethoxy)ethyl]pyrazole-4-sulfonamide
SMILESCc1nn(CCOC(F)(F)F)c(C)c1S(N)(=O)=O
InChIInChI=1S/C8H12F3N3O3S/c1-5-7(18(12,15)16)6(2)14(13-5)3-4-17-8(9,10)11/h3-4H2,1-2H3,(H2,12,15,16)
InChIKeyKVWDBUUFAWPOQX-UHFFFAOYSA-N
XLogP0.68
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.26
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(difluoromethyl)-3,5-dimethyl-1H-pyrazole-4-sulfonyl chloride
CID 6485421
trimethyl-1H-pyrazole-4-sulfonamide
CID 16228087
1,5-Dimethyl-3-(trifluoromethyl)-1H-pyrazole-4-sulfonyl chloride
CID 18981663
3,5-dimethyl-1-(2,2,2-trifluoroethyl)-1H-pyrazole-4-sulfonyl chloride
CID 19622858
1-(2-methoxyethyl)-3,5-dimethyl-1H-pyrazole-4-sulfonyl chloride
CID 60912374
1-(methoxymethyl)-3,5-dimethyl-1H-pyrazole-4-sulfonyl chloride
CID 65365020
3-methyl-5-(trifluoromethyl)-1-(1,3,5-trimethyl-1H-pyrazole-4-sulfonyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 51570298
(3S)-3-ethyl-4-[(1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl]morpholine
CID 70768374
N-[(3S)-1-(2-methoxyethyl)piperidin-3-yl]-1,3,5-trimethylpyrazole-4-sulfonamide
CID 129539332
3-methyl-5-(trifluoromethyl)-1-[(1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl]-4,5-dihydro-1H-pyrazol-5-ol
CID 19587846
1,5-Dimethyl-3-(trifluoromethyl)-1H-pyrazole-4-sulfonamide
CID 15136915
Methyl 1,5-dimethyl-3-(trifluoromethyl)pyrazole-4-sulfinate
CID 18741333

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-[2-(trifluoromethoxy)ethyl]pyrazole-4-sulfonamide?
The IUPAC name of 3,5-dimethyl-1-[2-(trifluoromethoxy)ethyl]pyrazole-4-sulfonamide (CID 81341113) is 3,5-dimethyl-1-[2-(trifluoromethoxy)ethyl]pyrazole-4-sulfonamide.
What is the SMILES notation for 3,5-dimethyl-1-[2-(trifluoromethoxy)ethyl]pyrazole-4-sulfonamide?
The canonical SMILES for 3,5-dimethyl-1-[2-(trifluoromethoxy)ethyl]pyrazole-4-sulfonamide is Cc1nn(CCOC(F)(F)F)c(C)c1S(N)(=O)=O.
What is the InChIKey of 3,5-dimethyl-1-[2-(trifluoromethoxy)ethyl]pyrazole-4-sulfonamide?
The InChIKey is KVWDBUUFAWPOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3O3S/c1-5-7(18(12,15)16)6(2)14(13-5)3-4-17-8(9,10)11/h3-4H2,1-2H3,(H2,12,15,16).
What are the key properties of 3,5-dimethyl-1-[2-(trifluoromethoxy)ethyl]pyrazole-4-sulfonamide?
3,5-dimethyl-1-[2-(trifluoromethoxy)ethyl]pyrazole-4-sulfonamide has a molecular weight of 287.26 g/mol, XLogP of 0.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-[2-(trifluoromethoxy)ethyl]pyrazole-4-sulfonamide is sourced from PubChem (CID 81341113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).