ethyl 2-(1,5-dimethylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetate

C11H16F3N3O2 — CID 79584637

IUPACethyl 2-(1,5-dimethylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetate
SMILESCCOC(=O)C(NCC(F)(F)F)c1cnn(C)c1C
InChIInChI=1S/C11H16F3N3O2/c1-4-19-10(18)9(15-6-11(12,13)14)8-5-16-17(3)7(8)2/h5,9,15H,4,6H2,1-3H3
InChIKeyMLPHOEDSWCSURS-UHFFFAOYSA-N
MW279.26 g/mol
LogP1.48
Rot. Bonds5

About ethyl 2-(1,5-dimethylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetate

ethyl 2-(1,5-dimethylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetate (PubChem CID 79584637) has the molecular formula C11H16F3N3O2 and a molecular weight of 279.26 g/mol. Its IUPAC name is ethyl 2-(1,5-dimethylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetate.

Molecular Properties

Compound Nameethyl 2-(1,5-dimethylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetate
PubChem CID79584637
Molecular FormulaC11H16F3N3O2
Molecular Weight279.26 g/mol
Exact Mass279.12
IUPAC Nameethyl 2-(1,5-dimethylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetate
SMILESCCOC(=O)C(NCC(F)(F)F)c1cnn(C)c1C
InChIInChI=1S/C11H16F3N3O2/c1-4-19-10(18)9(15-6-11(12,13)14)8-5-16-17(3)7(8)2/h5,9,15H,4,6H2,1-3H3
InChIKeyMLPHOEDSWCSURS-UHFFFAOYSA-N
XLogP1.48
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,5-dimethylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetate?
The IUPAC name of ethyl 2-(1,5-dimethylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetate (CID 79584637) is ethyl 2-(1,5-dimethylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetate.
What is the SMILES notation for ethyl 2-(1,5-dimethylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetate?
The canonical SMILES for ethyl 2-(1,5-dimethylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetate is CCOC(=O)C(NCC(F)(F)F)c1cnn(C)c1C.
What is the InChIKey of ethyl 2-(1,5-dimethylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetate?
The InChIKey is MLPHOEDSWCSURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3O2/c1-4-19-10(18)9(15-6-11(12,13)14)8-5-16-17(3)7(8)2/h5,9,15H,4,6H2,1-3H3.
What are the key properties of ethyl 2-(1,5-dimethylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetate?
ethyl 2-(1,5-dimethylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetate has a molecular weight of 279.26 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,5-dimethylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetate is sourced from PubChem (CID 79584637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).