3-ethylsulfonyl-2-[4-(2,2,3,3,4,4,4-heptafluorobutoxy)-3,5-dimethylpyrazol-1-yl]-5-(trifluoromethyl)pyridine

C17H15F10N3O3S — CID 156732763

IUPAC3-ethylsulfonyl-2-[4-(2,2,3,3,4,4,4-heptafluorobutoxy)-3,5-dimethylpyrazol-1-yl]-5-(trifluoromethyl)pyridine
SMILESCCS(=O)(=O)c1cc(C(F)(F)F)cnc1-n1nc(C)c(OCC(F)(F)C(F)(F)C(F)(F)F)c1C
InChIInChI=1S/C17H15F10N3O3S/c1-4-34(31,32)11-5-10(15(20,21)22)6-28-13(11)30-9(3)12(8(2)29-30)33-7-14(18,19)16(23,24)17(25,26)27/h5-6H,4,7H2,1-3H3
InChIKeyOFNMESUAUBWKOB-UHFFFAOYSA-N
MW531.37 g/mol
LogP4.91
Rot. Bonds7

About 3-ethylsulfonyl-2-[4-(2,2,3,3,4,4,4-heptafluorobutoxy)-3,5-dimethylpyrazol-1-yl]-5-(trifluoromethyl)pyridine

3-ethylsulfonyl-2-[4-(2,2,3,3,4,4,4-heptafluorobutoxy)-3,5-dimethylpyrazol-1-yl]-5-(trifluoromethyl)pyridine (PubChem CID 156732763) has the molecular formula C17H15F10N3O3S and a molecular weight of 531.37 g/mol. Its IUPAC name is 3-ethylsulfonyl-2-[4-(2,2,3,3,4,4,4-heptafluorobutoxy)-3,5-dimethylpyrazol-1-yl]-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name3-ethylsulfonyl-2-[4-(2,2,3,3,4,4,4-heptafluorobutoxy)-3,5-dimethylpyrazol-1-yl]-5-(trifluoromethyl)pyridine
PubChem CID156732763
Molecular FormulaC17H15F10N3O3S
Molecular Weight531.37 g/mol
Exact Mass531.07
IUPAC Name3-ethylsulfonyl-2-[4-(2,2,3,3,4,4,4-heptafluorobutoxy)-3,5-dimethylpyrazol-1-yl]-5-(trifluoromethyl)pyridine
SMILESCCS(=O)(=O)c1cc(C(F)(F)F)cnc1-n1nc(C)c(OCC(F)(F)C(F)(F)C(F)(F)F)c1C
InChIInChI=1S/C17H15F10N3O3S/c1-4-34(31,32)11-5-10(15(20,21)22)6-28-13(11)30-9(3)12(8(2)29-30)33-7-14(18,19)16(23,24)17(25,26)27/h5-6H,4,7H2,1-3H3
InChIKeyOFNMESUAUBWKOB-UHFFFAOYSA-N
XLogP4.91
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.37
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-ethylsulfonyl-2-[4-(2,2,3,3,4,4,4-heptafluorobutoxy)-3,5-dimethylpyrazol-1-yl]-5-(trifluoromethyl)pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-ethylsulfonyl-2-(4-iodopyrazol-1-yl)-5-(trifluoromethyl)pyridine
CID 121485081
2-[3-ethylsulfonyl-5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-4-methyl-7-(trifluoromethyl)phthalazin-1-one
CID 156641607
3-chloro-2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-5-(trifluoromethyl)pyridine
CID 61237757
ethyl 5-ethylsulfonyl-6-[3-oxo-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-2-yl]pyridine-3-carboxylate
CID 155685797
3-ethylsulfonyl-2-[1-methyl-5-(1,1,2,2,2-pentafluoroethyl)imidazol-2-yl]-5-(trifluoromethyl)pyridine
CID 168753793
2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 155685636
2-[3-ethylsulfonyl-5-(methoxymethoxy)-2-pyridinyl]-7-(trifluoromethyl)phthalazin-1-one
CID 156641568
1-(2-ethylsulfonylphenyl)-4-(2,2,3,3,4,4,4-heptafluorobutoxy)pyrazole
CID 156732749
3-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-6-methylpyridazine
CID 145380726
2-[3-ethylsulfonyl-5-(3-fluoro-5-methylphenyl)-2-pyridinyl]-6-(trifluoromethyl)pyrazolo[4,3-b]pyridine
CID 157487655
N-[dimethyl(oxo)-λ6-sulfanylidene]-5-ethylsulfonyl-6-[6-(trifluoromethyl)pyrazolo[4,3-b]pyridin-2-yl]pyridine-3-carboxamide
CID 146412563
2-[3-ethylsulfonyl-5-[4-(2-methoxyethoxy)phenyl]-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 155685487

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfonyl-2-[4-(2,2,3,3,4,4,4-heptafluorobutoxy)-3,5-dimethylpyrazol-1-yl]-5-(trifluoromethyl)pyridine?
The IUPAC name of 3-ethylsulfonyl-2-[4-(2,2,3,3,4,4,4-heptafluorobutoxy)-3,5-dimethylpyrazol-1-yl]-5-(trifluoromethyl)pyridine (CID 156732763) is 3-ethylsulfonyl-2-[4-(2,2,3,3,4,4,4-heptafluorobutoxy)-3,5-dimethylpyrazol-1-yl]-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 3-ethylsulfonyl-2-[4-(2,2,3,3,4,4,4-heptafluorobutoxy)-3,5-dimethylpyrazol-1-yl]-5-(trifluoromethyl)pyridine?
The canonical SMILES for 3-ethylsulfonyl-2-[4-(2,2,3,3,4,4,4-heptafluorobutoxy)-3,5-dimethylpyrazol-1-yl]-5-(trifluoromethyl)pyridine is CCS(=O)(=O)c1cc(C(F)(F)F)cnc1-n1nc(C)c(OCC(F)(F)C(F)(F)C(F)(F)F)c1C.
What is the InChIKey of 3-ethylsulfonyl-2-[4-(2,2,3,3,4,4,4-heptafluorobutoxy)-3,5-dimethylpyrazol-1-yl]-5-(trifluoromethyl)pyridine?
The InChIKey is OFNMESUAUBWKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F10N3O3S/c1-4-34(31,32)11-5-10(15(20,21)22)6-28-13(11)30-9(3)12(8(2)29-30)33-7-14(18,19)16(23,24)17(25,26)27/h5-6H,4,7H2,1-3H3.
What are the key properties of 3-ethylsulfonyl-2-[4-(2,2,3,3,4,4,4-heptafluorobutoxy)-3,5-dimethylpyrazol-1-yl]-5-(trifluoromethyl)pyridine?
3-ethylsulfonyl-2-[4-(2,2,3,3,4,4,4-heptafluorobutoxy)-3,5-dimethylpyrazol-1-yl]-5-(trifluoromethyl)pyridine has a molecular weight of 531.37 g/mol, XLogP of 4.91, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfonyl-2-[4-(2,2,3,3,4,4,4-heptafluorobutoxy)-3,5-dimethylpyrazol-1-yl]-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 156732763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).