2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(1,1-dioxothiolan-3-yl)-2-oxoacetamide

C18H18F3N3O4S — CID 42921507

IUPAC2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(1,1-dioxothiolan-3-yl)-2-oxoacetamide
SMILESCc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1C(=O)C(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C18H18F3N3O4S/c1-10-15(16(25)17(26)22-13-6-7-29(27,28)9-13)11(2)24(23-10)14-5-3-4-12(8-14)18(19,20)21/h3-5,8,13H,6-7,9H2,1-2H3,(H,22,26)
InChIKeyWWWWLCSLLIKJAF-UHFFFAOYSA-N
MW429.42 g/mol
LogP1.99
Rot. Bonds4

About 2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(1,1-dioxothiolan-3-yl)-2-oxoacetamide

2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(1,1-dioxothiolan-3-yl)-2-oxoacetamide (PubChem CID 42921507) has the molecular formula C18H18F3N3O4S and a molecular weight of 429.42 g/mol. Its IUPAC name is 2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(1,1-dioxothiolan-3-yl)-2-oxoacetamide.

Molecular Properties

Compound Name2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(1,1-dioxothiolan-3-yl)-2-oxoacetamide
PubChem CID42921507
Molecular FormulaC18H18F3N3O4S
Molecular Weight429.42 g/mol
Exact Mass429.10
IUPAC Name2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(1,1-dioxothiolan-3-yl)-2-oxoacetamide
SMILESCc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1C(=O)C(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C18H18F3N3O4S/c1-10-15(16(25)17(26)22-13-6-7-29(27,28)9-13)11(2)24(23-10)14-5-3-4-12(8-14)18(19,20)21/h3-5,8,13H,6-7,9H2,1-2H3,(H,22,26)
InChIKeyWWWWLCSLLIKJAF-UHFFFAOYSA-N
XLogP1.99
TPSA98.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.42
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-2-oxoacetamide
CID 42932280
N-(3,4-dihydro-2H-chromen-4-yl)-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide
CID 46664285
2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetate
CID 7131608
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 4041984
N-[3-[[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetyl]amino]phenyl]-2-methylpropanamide
CID 55609809
1-(3,5-dimethylpiperidin-1-yl)-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethane-1,2-dione
CID 46651984
N-(1,1-dioxothiolan-3-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 113109725
2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxo-N-(3-sulfamoylphenyl)acetamide
CID 27005890
2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxo-N-(pyridin-2-ylmethyl)acetamide
CID 24538405
2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxo-N-(2-propan-2-ylpyrazol-3-yl)acetamide
CID 30184876
(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]propanamide
CID 9459828
N-(4-acetamido-3-chlorophenyl)-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide
CID 25471794

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(1,1-dioxothiolan-3-yl)-2-oxoacetamide?
The IUPAC name of 2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(1,1-dioxothiolan-3-yl)-2-oxoacetamide (CID 42921507) is 2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(1,1-dioxothiolan-3-yl)-2-oxoacetamide.
What is the SMILES notation for 2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(1,1-dioxothiolan-3-yl)-2-oxoacetamide?
The canonical SMILES for 2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(1,1-dioxothiolan-3-yl)-2-oxoacetamide is Cc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1C(=O)C(=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of 2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(1,1-dioxothiolan-3-yl)-2-oxoacetamide?
The InChIKey is WWWWLCSLLIKJAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O4S/c1-10-15(16(25)17(26)22-13-6-7-29(27,28)9-13)11(2)24(23-10)14-5-3-4-12(8-14)18(19,20)21/h3-5,8,13H,6-7,9H2,1-2H3,(H,22,26).
What are the key properties of 2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(1,1-dioxothiolan-3-yl)-2-oxoacetamide?
2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(1,1-dioxothiolan-3-yl)-2-oxoacetamide has a molecular weight of 429.42 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(1,1-dioxothiolan-3-yl)-2-oxoacetamide is sourced from PubChem (CID 42921507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).