[2-[2-fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl] 5-amino-3-ethyl-1-[2-(oxan-4-yl)ethyl]pyrazole-4-carboxylate

C22H25F4N3O4 — CID 135371057

IUPAC[2-[2-fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl] 5-amino-3-ethyl-1-[2-(oxan-4-yl)ethyl]pyrazole-4-carboxylate
SMILESCCc1nn(CCC2CCOCC2)c(N)c1C(=O)OCC(=O)c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C22H25F4N3O4/c1-2-16-18(20(27)29(28-16)9-6-13-7-10-32-11-8-13)21(31)33-12-17(30)14-4-3-5-15(19(14)23)22(24,25)26/h3-5,13H,2,6-12,27H2,1H3
InChIKeyWLSBENSQQBOGDG-UHFFFAOYSA-N
MW471.45 g/mol
LogP4.04
Rot. Bonds8

About [2-[2-fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl] 5-amino-3-ethyl-1-[2-(oxan-4-yl)ethyl]pyrazole-4-carboxylate

[2-[2-fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl] 5-amino-3-ethyl-1-[2-(oxan-4-yl)ethyl]pyrazole-4-carboxylate (PubChem CID 135371057) has the molecular formula C22H25F4N3O4 and a molecular weight of 471.45 g/mol. Its IUPAC name is [2-[2-fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl] 5-amino-3-ethyl-1-[2-(oxan-4-yl)ethyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-[2-fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl] 5-amino-3-ethyl-1-[2-(oxan-4-yl)ethyl]pyrazole-4-carboxylate
PubChem CID135371057
Molecular FormulaC22H25F4N3O4
Molecular Weight471.45 g/mol
Exact Mass471.18
IUPAC Name[2-[2-fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl] 5-amino-3-ethyl-1-[2-(oxan-4-yl)ethyl]pyrazole-4-carboxylate
SMILESCCc1nn(CCC2CCOCC2)c(N)c1C(=O)OCC(=O)c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C22H25F4N3O4/c1-2-16-18(20(27)29(28-16)9-6-13-7-10-32-11-8-13)21(31)33-12-17(30)14-4-3-5-15(19(14)23)22(24,25)26/h3-5,13H,2,6-12,27H2,1H3
InChIKeyWLSBENSQQBOGDG-UHFFFAOYSA-N
XLogP4.04
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.45
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[5-[(2,2-Dimethylpropanoylamino)methyl]-2-fluorophenyl]-2-oxoethyl] 5-amino-1-ethyl-3-methylpyrazole-4-carboxylate
CID 135370771
[2-(2,4-Difluorophenyl)-2-oxoethyl] 5-amino-3-ethyl-1-propylpyrazole-4-carboxylate
CID 135370777
[2-(2,6-Difluorophenyl)-2-oxoethyl] 5-amino-3-methyl-1-(2-morpholin-4-ylethyl)pyrazole-4-carboxylate
CID 135370788
[2-(2,6-Difluorophenyl)-2-oxoethyl] 5-amino-1-(2-methylpropyl)-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 135370810
[2-(2,6-Difluorophenyl)-2-oxoethyl] 5-amino-1-(2-methoxyethyl)-3-methylpyrazole-4-carboxylate
CID 135370821
[2-(2-Chlorophenyl)-2-oxoethyl] 5-amino-1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-3-ethylpyrazole-4-carboxylate
CID 135370851
[2-(2-Chlorophenyl)-2-oxoethyl] 5-amino-1-[2-(dimethylamino)ethyl]-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 135370864
[2-(2,6-Difluorophenyl)-2-oxoethyl] 5-amino-3-(methoxymethyl)-1-methylpyrazole-4-carboxylate
CID 135370865
[2-(2,6-Difluorophenyl)-2-oxoethyl] 5-amino-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxylate
CID 135370866
[2-(2,6-Difluorophenyl)-2-oxoethyl] 5-amino-1-benzyl-3-methylpyrazole-4-carboxylate
CID 135370968
[2-(2,6-Difluorophenyl)-2-oxoethyl] 5-amino-3-ethyl-1-(2-methylsulfonylethyl)pyrazole-4-carboxylate
CID 135370974
[2-(2,6-Difluorophenyl)-2-oxoethyl] 5-amino-1-cyclohexyl-3-methylpyrazole-4-carboxylate
CID 135371029

Frequently Asked Questions

What is the IUPAC name of [2-[2-fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl] 5-amino-3-ethyl-1-[2-(oxan-4-yl)ethyl]pyrazole-4-carboxylate?
The IUPAC name of [2-[2-fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl] 5-amino-3-ethyl-1-[2-(oxan-4-yl)ethyl]pyrazole-4-carboxylate (CID 135371057) is [2-[2-fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl] 5-amino-3-ethyl-1-[2-(oxan-4-yl)ethyl]pyrazole-4-carboxylate.
What is the SMILES notation for [2-[2-fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl] 5-amino-3-ethyl-1-[2-(oxan-4-yl)ethyl]pyrazole-4-carboxylate?
The canonical SMILES for [2-[2-fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl] 5-amino-3-ethyl-1-[2-(oxan-4-yl)ethyl]pyrazole-4-carboxylate is CCc1nn(CCC2CCOCC2)c(N)c1C(=O)OCC(=O)c1cccc(C(F)(F)F)c1F.
What is the InChIKey of [2-[2-fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl] 5-amino-3-ethyl-1-[2-(oxan-4-yl)ethyl]pyrazole-4-carboxylate?
The InChIKey is WLSBENSQQBOGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F4N3O4/c1-2-16-18(20(27)29(28-16)9-6-13-7-10-32-11-8-13)21(31)33-12-17(30)14-4-3-5-15(19(14)23)22(24,25)26/h3-5,13H,2,6-12,27H2,1H3.
What are the key properties of [2-[2-fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl] 5-amino-3-ethyl-1-[2-(oxan-4-yl)ethyl]pyrazole-4-carboxylate?
[2-[2-fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl] 5-amino-3-ethyl-1-[2-(oxan-4-yl)ethyl]pyrazole-4-carboxylate has a molecular weight of 471.45 g/mol, XLogP of 4.04, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl] 5-amino-3-ethyl-1-[2-(oxan-4-yl)ethyl]pyrazole-4-carboxylate is sourced from PubChem (CID 135371057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).