[2-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate

C16H18F3N5O5S — CID 55468653

IUPAC[2-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate
SMILESCc1cc(NC(=O)COC(=O)Cn2ccc(C(F)(F)F)n2)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C16H18F3N5O5S/c1-10-6-13(24(21-10)11-3-5-30(27,28)9-11)20-14(25)8-29-15(26)7-23-4-2-12(22-23)16(17,18)19/h2,4,6,11H,3,5,7-9H2,1H3,(H,20,25)
InChIKeyDSOIKHCJMBCDAP-UHFFFAOYSA-N
MW449.41 g/mol
LogP0.95
Rot. Bonds6

About [2-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate

[2-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate (PubChem CID 55468653) has the molecular formula C16H18F3N5O5S and a molecular weight of 449.41 g/mol. Its IUPAC name is [2-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate.

Molecular Properties

Compound Name[2-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate
PubChem CID55468653
Molecular FormulaC16H18F3N5O5S
Molecular Weight449.41 g/mol
Exact Mass449.10
IUPAC Name[2-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate
SMILESCc1cc(NC(=O)COC(=O)Cn2ccc(C(F)(F)F)n2)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C16H18F3N5O5S/c1-10-6-13(24(21-10)11-3-5-30(27,28)9-11)20-14(25)8-29-15(26)7-23-4-2-12(22-23)16(17,18)19/h2,4,6,11H,3,5,7-9H2,1H3,(H,20,25)
InChIKeyDSOIKHCJMBCDAP-UHFFFAOYSA-N
XLogP0.95
TPSA125.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.41
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]carbamate
CID 99976088
N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-(2-methylphenoxy)acetamide
CID 27543096
[2-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 18292356
[2-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-(difluoromethoxy)-3-methoxybenzoate
CID 55468186
2-(2,4-dichlorophenoxy)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
CID 45283901
[2-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 55936129
N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-indol-1-ylacetamide
CID 52521217
2-cyclohexyl-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
CID 78805795
2-(3,4-difluoro-N-methylanilino)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
CID 86831869
1-[2-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
CID 43062028
N-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-(6-methyl-4-oxopyran-3-yl)oxyacetamide
CID 95859500
2-[2-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 55560320

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate?
The IUPAC name of [2-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate (CID 55468653) is [2-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate.
What is the SMILES notation for [2-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate?
The canonical SMILES for [2-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate is Cc1cc(NC(=O)COC(=O)Cn2ccc(C(F)(F)F)n2)n(C2CCS(=O)(=O)C2)n1.
What is the InChIKey of [2-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate?
The InChIKey is DSOIKHCJMBCDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N5O5S/c1-10-6-13(24(21-10)11-3-5-30(27,28)9-11)20-14(25)8-29-15(26)7-23-4-2-12(22-23)16(17,18)19/h2,4,6,11H,3,5,7-9H2,1H3,(H,20,25).
What are the key properties of [2-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate?
[2-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate has a molecular weight of 449.41 g/mol, XLogP of 0.95, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate is sourced from PubChem (CID 55468653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).