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

C9H14F3N3O3S — CID 81340928

IUPAC3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4-sulfonamide
SMILESCc1nn(CCOCC(F)(F)F)c(C)c1S(N)(=O)=O
InChIInChI=1S/C9H14F3N3O3S/c1-6-8(19(13,16)17)7(2)15(14-6)3-4-18-5-9(10,11)12/h3-5H2,1-2H3,(H2,13,16,17)
InChIKeyWLGSFYRRYBFGJG-UHFFFAOYSA-N
MW301.29 g/mol
LogP0.73
Rot. Bonds5

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

3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4-sulfonamide (PubChem CID 81340928) has the molecular formula C9H14F3N3O3S and a molecular weight of 301.29 g/mol. Its IUPAC name is 3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4-sulfonamide.

Molecular Properties

Compound Name3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4-sulfonamide
PubChem CID81340928
Molecular FormulaC9H14F3N3O3S
Molecular Weight301.29 g/mol
Exact Mass301.07
IUPAC Name3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4-sulfonamide
SMILESCc1nn(CCOCC(F)(F)F)c(C)c1S(N)(=O)=O
InChIInChI=1S/C9H14F3N3O3S/c1-6-8(19(13,16)17)7(2)15(14-6)3-4-18-5-9(10,11)12/h3-5H2,1-2H3,(H2,13,16,17)
InChIKeyWLGSFYRRYBFGJG-UHFFFAOYSA-N
XLogP0.73
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.29
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

trimethyl-1H-pyrazole-4-sulfonamide
CID 16228087
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
(3S)-5-methyl-3-(trifluoromethyl)-2-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-4H-pyrazol-3-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
1-(2,2-difluoroethyl)-3,5-dimethyl-1H-pyrazole-4-sulfonyl chloride
CID 19622859
1-(Difluoromethyl)-3,5-dimethyl-1H-pyrazol-4-YL (1-pyrrolidinyl) sulfone
CID 19582799
3,5-bis(difluoromethyl)-1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4,5-dihydro-1H-pyrazol-5-ol
CID 19588877

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4-sulfonamide?
The IUPAC name of 3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4-sulfonamide (CID 81340928) is 3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4-sulfonamide.
What is the SMILES notation for 3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4-sulfonamide?
The canonical SMILES for 3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4-sulfonamide is Cc1nn(CCOCC(F)(F)F)c(C)c1S(N)(=O)=O.
What is the InChIKey of 3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4-sulfonamide?
The InChIKey is WLGSFYRRYBFGJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3O3S/c1-6-8(19(13,16)17)7(2)15(14-6)3-4-18-5-9(10,11)12/h3-5H2,1-2H3,(H2,13,16,17).
What are the key properties of 3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4-sulfonamide?
3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4-sulfonamide has a molecular weight of 301.29 g/mol, XLogP of 0.73, 5 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-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4-sulfonamide is sourced from PubChem (CID 81340928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).