ethyl 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetate

C11H16F3N3O2 — CID 64975198

IUPACethyl 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetate
SMILESCCOC(=O)C(NCC(F)(F)F)c1c(C)n[nH]c1C
InChIInChI=1S/C11H16F3N3O2/c1-4-19-10(18)9(15-5-11(12,13)14)8-6(2)16-17-7(8)3/h9,15H,4-5H2,1-3H3,(H,16,17)
InChIKeyAQGMMYAJUDYCOD-UHFFFAOYSA-N
MW279.26 g/mol
LogP1.78
Rot. Bonds5

About ethyl 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetate

ethyl 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetate (PubChem CID 64975198) has the molecular formula C11H16F3N3O2 and a molecular weight of 279.26 g/mol. Its IUPAC name is ethyl 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetate.

Molecular Properties

Compound Nameethyl 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetate
PubChem CID64975198
Molecular FormulaC11H16F3N3O2
Molecular Weight279.26 g/mol
Exact Mass279.12
IUPAC Nameethyl 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetate
SMILESCCOC(=O)C(NCC(F)(F)F)c1c(C)n[nH]c1C
InChIInChI=1S/C11H16F3N3O2/c1-4-19-10(18)9(15-5-11(12,13)14)8-6(2)16-17-7(8)3/h9,15H,4-5H2,1-3H3,(H,16,17)
InChIKeyAQGMMYAJUDYCOD-UHFFFAOYSA-N
XLogP1.78
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetate?
The IUPAC name of ethyl 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetate (CID 64975198) is ethyl 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetate.
What is the SMILES notation for ethyl 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetate?
The canonical SMILES for ethyl 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetate is CCOC(=O)C(NCC(F)(F)F)c1c(C)n[nH]c1C.
What is the InChIKey of ethyl 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetate?
The InChIKey is AQGMMYAJUDYCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3O2/c1-4-19-10(18)9(15-5-11(12,13)14)8-6(2)16-17-7(8)3/h9,15H,4-5H2,1-3H3,(H,16,17).
What are the key properties of ethyl 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetate?
ethyl 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetate has a molecular weight of 279.26 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetate is sourced from PubChem (CID 64975198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).