[3,5-dimethyl-4-methylsulfonyl-2-(trifluoromethyl)phenyl]-(5-ethoxy-1-methylpyrazol-4-yl)methanone

C17H19F3N2O4S — CID 54398816

IUPAC[3,5-dimethyl-4-methylsulfonyl-2-(trifluoromethyl)phenyl]-(5-ethoxy-1-methylpyrazol-4-yl)methanone
SMILESCCOc1c(C(=O)c2cc(C)c(S(C)(=O)=O)c(C)c2C(F)(F)F)cnn1C
InChIInChI=1S/C17H19F3N2O4S/c1-6-26-16-12(8-21-22(16)4)14(23)11-7-9(2)15(27(5,24)25)10(3)13(11)17(18,19)20/h7-8H,6H2,1-5H3
InChIKeyVLYFGTAMZDTEQV-UHFFFAOYSA-N
MW404.41 g/mol
LogP3.09
Rot. Bonds5

About [3,5-dimethyl-4-methylsulfonyl-2-(trifluoromethyl)phenyl]-(5-ethoxy-1-methylpyrazol-4-yl)methanone

[3,5-dimethyl-4-methylsulfonyl-2-(trifluoromethyl)phenyl]-(5-ethoxy-1-methylpyrazol-4-yl)methanone (PubChem CID 54398816) has the molecular formula C17H19F3N2O4S and a molecular weight of 404.41 g/mol. Its IUPAC name is [3,5-dimethyl-4-methylsulfonyl-2-(trifluoromethyl)phenyl]-(5-ethoxy-1-methylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[3,5-dimethyl-4-methylsulfonyl-2-(trifluoromethyl)phenyl]-(5-ethoxy-1-methylpyrazol-4-yl)methanone
PubChem CID54398816
Molecular FormulaC17H19F3N2O4S
Molecular Weight404.41 g/mol
Exact Mass404.10
IUPAC Name[3,5-dimethyl-4-methylsulfonyl-2-(trifluoromethyl)phenyl]-(5-ethoxy-1-methylpyrazol-4-yl)methanone
SMILESCCOc1c(C(=O)c2cc(C)c(S(C)(=O)=O)c(C)c2C(F)(F)F)cnn1C
InChIInChI=1S/C17H19F3N2O4S/c1-6-26-16-12(8-21-22(16)4)14(23)11-7-9(2)15(27(5,24)25)10(3)13(11)17(18,19)20/h7-8H,6H2,1-5H3
InChIKeyVLYFGTAMZDTEQV-UHFFFAOYSA-N
XLogP3.09
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.41
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [3,5-dimethyl-4-methylsulfonyl-2-(trifluoromethyl)phenyl]-(5-ethoxy-1-methylpyrazol-4-yl)methanone 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

[5-(methoxymethoxy)-1-methylpyrazol-4-yl]-(2,3,5-trimethyl-4-methylsulfonylphenyl)methanone
CID 54513101
2-[4-(2-chloro-3,5-dimethyl-4-methylsulfonylbenzoyl)-1-methylpyrazol-5-yl]oxy-N-ethylacetamide
CID 54382637
2-[4-[2-chloro-3,5-dimethyl-4-(trifluoromethyl)benzoyl]-1-methylpyrazol-5-yl]oxy-1-phenylethanone
CID 54051143
(1-ethyl-5-methoxypyrazol-4-yl)-(2,3,5-trimethyl-4-methylsulfonylphenyl)methanone
CID 54498997
[1-ethyl-5-[(4-methylphenyl)methoxy]pyrazol-4-yl]-(2,3,5-trimethyl-4-methylsulfonylphenyl)methanone
CID 54208470
methyl 2-[1-ethyl-4-(2,3,5-trimethyl-4-methylsulfonylbenzoyl)pyrazol-5-yl]oxyacetate
CID 54148444
(2-chloro-3,5-dimethyl-4-methylsulfonylphenyl)-[5-[(4-methylphenyl)methoxy]-1-propylpyrazol-4-yl]methanone
CID 54486072
2-[1-ethyl-4-(2,3,5-trimethyl-4-methylsulfonylbenzoyl)pyrazol-5-yl]oxy-N-methylacetamide
CID 54154298
[4-(2-chloro-3,5-dimethyl-4-methylsulfonylbenzoyl)-1-ethylpyrazol-5-yl] ethyl carbonate
CID 54158764
[1,3-dimethyl-4-(2,3,5-trimethyl-4-methylsulfonylbenzoyl)pyrazol-5-yl] ethyl carbonate
CID 54133401
[1-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] methanesulfonate
CID 54157216
2-[1-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl]oxy-1-phenylethanone
CID 54363909

Frequently Asked Questions

What is the IUPAC name of [3,5-dimethyl-4-methylsulfonyl-2-(trifluoromethyl)phenyl]-(5-ethoxy-1-methylpyrazol-4-yl)methanone?
The IUPAC name of [3,5-dimethyl-4-methylsulfonyl-2-(trifluoromethyl)phenyl]-(5-ethoxy-1-methylpyrazol-4-yl)methanone (CID 54398816) is [3,5-dimethyl-4-methylsulfonyl-2-(trifluoromethyl)phenyl]-(5-ethoxy-1-methylpyrazol-4-yl)methanone.
What is the SMILES notation for [3,5-dimethyl-4-methylsulfonyl-2-(trifluoromethyl)phenyl]-(5-ethoxy-1-methylpyrazol-4-yl)methanone?
The canonical SMILES for [3,5-dimethyl-4-methylsulfonyl-2-(trifluoromethyl)phenyl]-(5-ethoxy-1-methylpyrazol-4-yl)methanone is CCOc1c(C(=O)c2cc(C)c(S(C)(=O)=O)c(C)c2C(F)(F)F)cnn1C.
What is the InChIKey of [3,5-dimethyl-4-methylsulfonyl-2-(trifluoromethyl)phenyl]-(5-ethoxy-1-methylpyrazol-4-yl)methanone?
The InChIKey is VLYFGTAMZDTEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N2O4S/c1-6-26-16-12(8-21-22(16)4)14(23)11-7-9(2)15(27(5,24)25)10(3)13(11)17(18,19)20/h7-8H,6H2,1-5H3.
What are the key properties of [3,5-dimethyl-4-methylsulfonyl-2-(trifluoromethyl)phenyl]-(5-ethoxy-1-methylpyrazol-4-yl)methanone?
[3,5-dimethyl-4-methylsulfonyl-2-(trifluoromethyl)phenyl]-(5-ethoxy-1-methylpyrazol-4-yl)methanone has a molecular weight of 404.41 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dimethyl-4-methylsulfonyl-2-(trifluoromethyl)phenyl]-(5-ethoxy-1-methylpyrazol-4-yl)methanone is sourced from PubChem (CID 54398816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).