[2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-3-ethyl-1-(2-methylsulfonylethyl)pyrazole-4-carboxylate

C17H19F2N3O5S — CID 135370974

IUPAC[2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-3-ethyl-1-(2-methylsulfonylethyl)pyrazole-4-carboxylate
SMILESCCc1nn(CCS(C)(=O)=O)c(N)c1C(=O)OCC(=O)c1c(F)cccc1F
InChIInChI=1S/C17H19F2N3O5S/c1-3-12-15(16(20)22(21-12)7-8-28(2,25)26)17(24)27-9-13(23)14-10(18)5-4-6-11(14)19/h4-6H,3,7-9,20H2,1-2H3
InChIKeyKEZRCBJEDJENIR-UHFFFAOYSA-N
MW415.42 g/mol
LogP1.39
Rot. Bonds8

About [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-3-ethyl-1-(2-methylsulfonylethyl)pyrazole-4-carboxylate

[2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-3-ethyl-1-(2-methylsulfonylethyl)pyrazole-4-carboxylate (PubChem CID 135370974) has the molecular formula C17H19F2N3O5S and a molecular weight of 415.42 g/mol. Its IUPAC name is [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-3-ethyl-1-(2-methylsulfonylethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-3-ethyl-1-(2-methylsulfonylethyl)pyrazole-4-carboxylate
PubChem CID135370974
Molecular FormulaC17H19F2N3O5S
Molecular Weight415.42 g/mol
Exact Mass415.10
IUPAC Name[2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-3-ethyl-1-(2-methylsulfonylethyl)pyrazole-4-carboxylate
SMILESCCc1nn(CCS(C)(=O)=O)c(N)c1C(=O)OCC(=O)c1c(F)cccc1F
InChIInChI=1S/C17H19F2N3O5S/c1-3-12-15(16(20)22(21-12)7-8-28(2,25)26)17(24)27-9-13(23)14-10(18)5-4-6-11(14)19/h4-6H,3,7-9,20H2,1-2H3
InChIKeyKEZRCBJEDJENIR-UHFFFAOYSA-N
XLogP1.39
TPSA121.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-(2,6-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-1-cyclohexyl-3-methylpyrazole-4-carboxylate
CID 135371029
[2-[2-Fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl] 5-amino-3-ethyl-1-[2-(oxan-4-yl)ethyl]pyrazole-4-carboxylate
CID 135371057
[2-(2,6-Difluorophenyl)-2-oxoethyl] 5-amino-1-cyclopropyl-3-ethylpyrazole-4-carboxylate
CID 135371064
[2-(2,6-Difluorophenyl)-2-oxoethyl] 5-amino-1-ethyl-3-(2-methylpropyl)pyrazole-4-carboxylate
CID 135371102

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-3-ethyl-1-(2-methylsulfonylethyl)pyrazole-4-carboxylate?
The IUPAC name of [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-3-ethyl-1-(2-methylsulfonylethyl)pyrazole-4-carboxylate (CID 135370974) is [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-3-ethyl-1-(2-methylsulfonylethyl)pyrazole-4-carboxylate.
What is the SMILES notation for [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-3-ethyl-1-(2-methylsulfonylethyl)pyrazole-4-carboxylate?
The canonical SMILES for [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-3-ethyl-1-(2-methylsulfonylethyl)pyrazole-4-carboxylate is CCc1nn(CCS(C)(=O)=O)c(N)c1C(=O)OCC(=O)c1c(F)cccc1F.
What is the InChIKey of [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-3-ethyl-1-(2-methylsulfonylethyl)pyrazole-4-carboxylate?
The InChIKey is KEZRCBJEDJENIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N3O5S/c1-3-12-15(16(20)22(21-12)7-8-28(2,25)26)17(24)27-9-13(23)14-10(18)5-4-6-11(14)19/h4-6H,3,7-9,20H2,1-2H3.
What are the key properties of [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-3-ethyl-1-(2-methylsulfonylethyl)pyrazole-4-carboxylate?
[2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-3-ethyl-1-(2-methylsulfonylethyl)pyrazole-4-carboxylate has a molecular weight of 415.42 g/mol, XLogP of 1.39, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-3-ethyl-1-(2-methylsulfonylethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 135370974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).