[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate

C11H12ClF3N4O4 — CID 26061211

IUPAC[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate
SMILESCc1nn(C)c(Cl)c1C(=O)OCC(=O)NC(=O)NCC(F)(F)F
InChIInChI=1S/C11H12ClF3N4O4/c1-5-7(8(12)19(2)18-5)9(21)23-3-6(20)17-10(22)16-4-11(13,14)15/h3-4H2,1-2H3,(H2,16,17,20,22)
InChIKeyNJGGYKUCPAEUOK-UHFFFAOYSA-N
MW356.69 g/mol
LogP0.93
Rot. Bonds4

About [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate

[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate (PubChem CID 26061211) has the molecular formula C11H12ClF3N4O4 and a molecular weight of 356.69 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate
PubChem CID26061211
Molecular FormulaC11H12ClF3N4O4
Molecular Weight356.69 g/mol
Exact Mass356.05
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate
SMILESCc1nn(C)c(Cl)c1C(=O)OCC(=O)NC(=O)NCC(F)(F)F
InChIInChI=1S/C11H12ClF3N4O4/c1-5-7(8(12)19(2)18-5)9(21)23-3-6(20)17-10(22)16-4-11(13,14)15/h3-4H2,1-2H3,(H2,16,17,20,22)
InChIKeyNJGGYKUCPAEUOK-UHFFFAOYSA-N
XLogP0.93
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.69
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate (CID 26061211) is [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate is Cc1nn(C)c(Cl)c1C(=O)OCC(=O)NC(=O)NCC(F)(F)F.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate?
The InChIKey is NJGGYKUCPAEUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClF3N4O4/c1-5-7(8(12)19(2)18-5)9(21)23-3-6(20)17-10(22)16-4-11(13,14)15/h3-4H2,1-2H3,(H2,16,17,20,22).
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate?
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate has a molecular weight of 356.69 g/mol, XLogP of 0.93, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 26061211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).