[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate

C13H16F3N3O3 — CID 7792564

IUPAC[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
SMILESCc1nn(C)c(C)c1/C=C/C(=O)OCC(=O)NCC(F)(F)F
InChIInChI=1S/C13H16F3N3O3/c1-8-10(9(2)19(3)18-8)4-5-12(21)22-6-11(20)17-7-13(14,15)16/h4-5H,6-7H2,1-3H3,(H,17,20)/b5-4+
InChIKeyGPUMWYOWNHJAOG-SNAWJCMRSA-N
MW319.28 g/mol
LogP1.27
Rot. Bonds5

About [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate (PubChem CID 7792564) has the molecular formula C13H16F3N3O3 and a molecular weight of 319.28 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
PubChem CID7792564
Molecular FormulaC13H16F3N3O3
Molecular Weight319.28 g/mol
Exact Mass319.11
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
SMILESCc1nn(C)c(C)c1/C=C/C(=O)OCC(=O)NCC(F)(F)F
InChIInChI=1S/C13H16F3N3O3/c1-8-10(9(2)19(3)18-8)4-5-12(21)22-6-11(20)17-7-13(14,15)16/h4-5H,6-7H2,1-3H3,(H,17,20)/b5-4+
InChIKeyGPUMWYOWNHJAOG-SNAWJCMRSA-N
XLogP1.27
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate (CID 7792564) is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate is Cc1nn(C)c(C)c1/C=C/C(=O)OCC(=O)NCC(F)(F)F.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate?
The InChIKey is GPUMWYOWNHJAOG-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H16F3N3O3/c1-8-10(9(2)19(3)18-8)4-5-12(21)22-6-11(20)17-7-13(14,15)16/h4-5H,6-7H2,1-3H3,(H,17,20)/b5-4+.
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate?
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate has a molecular weight of 319.28 g/mol, XLogP of 1.27, 5 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] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate is sourced from PubChem (CID 7792564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).