[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate

C13H17ClF3N3O3 — CID 7904288

IUPAC[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate
SMILESCc1nn(CC(C)C)c(Cl)c1C(=O)OCC(=O)NCC(F)(F)F
InChIInChI=1S/C13H17ClF3N3O3/c1-7(2)4-20-11(14)10(8(3)19-20)12(22)23-5-9(21)18-6-13(15,16)17/h7H,4-6H2,1-3H3,(H,18,21)
InChIKeyAOEWHOWKEZLYOB-UHFFFAOYSA-N
MW355.74 g/mol
LogP2.34
Rot. Bonds6

About [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate (PubChem CID 7904288) has the molecular formula C13H17ClF3N3O3 and a molecular weight of 355.74 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate
PubChem CID7904288
Molecular FormulaC13H17ClF3N3O3
Molecular Weight355.74 g/mol
Exact Mass355.09
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate
SMILESCc1nn(CC(C)C)c(Cl)c1C(=O)OCC(=O)NCC(F)(F)F
InChIInChI=1S/C13H17ClF3N3O3/c1-7(2)4-20-11(14)10(8(3)19-20)12(22)23-5-9(21)18-6-13(15,16)17/h7H,4-6H2,1-3H3,(H,18,21)
InChIKeyAOEWHOWKEZLYOB-UHFFFAOYSA-N
XLogP2.34
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.74
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-{[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)carbonyl]amino}acetate
CID 3716979
5-Chloro-1-methyl-3-trifluoromethyl-1H-pyrazole-4-carboxylic acid ethyl ester
CID 21810483
Ethyl 5-chloro-3-(difluoromethyl)-1-methylpyrazole-4-carboxylate
CID 56926831
Ethyl 3-chloro-5-(difluoromethyl)-1-methylpyrazole-4-carboxylate
CID 89558819
[2-Oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate
CID 8577061
[2-Oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 8986935
[2-Oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate
CID 26061211
[2-Oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1,5-dimethylpyrazole-4-carboxylate
CID 30178921
3-[[5-Chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]-4,4,4-trifluorobutanoic acid
CID 166254825
5-chloro-3-(difluoromethyl)-1-methyl-N-((tetrahydrofuran-3-yl)methyl)-1H-pyrazole-4-carboxamide
CID 178379796
ethyl (5-chloro-3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carbonyl)glycinate
CID 178380845
5-chloro-3-(difluoromethyl)-N-(3-methoxypropyl)-1-methyl-1H-pyrazole-4-carboxamide
CID 178382707

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate (CID 7904288) is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate is Cc1nn(CC(C)C)c(Cl)c1C(=O)OCC(=O)NCC(F)(F)F.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate?
The InChIKey is AOEWHOWKEZLYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClF3N3O3/c1-7(2)4-20-11(14)10(8(3)19-20)12(22)23-5-9(21)18-6-13(15,16)17/h7H,4-6H2,1-3H3,(H,18,21).
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate?
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate has a molecular weight of 355.74 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate is sourced from PubChem (CID 7904288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).