tert-butyl 1-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate

C15H20F3N3O4 — CID 71186869

IUPACtert-butyl 1-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
SMILESCCOC(=O)Cn1nc(C(F)(F)F)c2c1CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C15H20F3N3O4/c1-5-24-11(22)8-21-10-7-20(13(23)25-14(2,3)4)6-9(10)12(19-21)15(16,17)18/h5-8H2,1-4H3
InChIKeyCKBDLXGNTKSJFB-UHFFFAOYSA-N
MW363.34 g/mol
LogP2.72
Rot. Bonds3

About tert-butyl 1-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate

tert-butyl 1-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate (PubChem CID 71186869) has the molecular formula C15H20F3N3O4 and a molecular weight of 363.34 g/mol. Its IUPAC name is tert-butyl 1-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
PubChem CID71186869
Molecular FormulaC15H20F3N3O4
Molecular Weight363.34 g/mol
Exact Mass363.14
IUPAC Nametert-butyl 1-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
SMILESCCOC(=O)Cn1nc(C(F)(F)F)c2c1CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C15H20F3N3O4/c1-5-24-11(22)8-21-10-7-20(13(23)25-14(2,3)4)6-9(10)12(19-21)15(16,17)18/h5-8H2,1-4H3
InChIKeyCKBDLXGNTKSJFB-UHFFFAOYSA-N
XLogP2.72
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.34
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?
The IUPAC name of tert-butyl 1-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate (CID 71186869) is tert-butyl 1-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate.
What is the SMILES notation for tert-butyl 1-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?
The canonical SMILES for tert-butyl 1-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate is CCOC(=O)Cn1nc(C(F)(F)F)c2c1CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 1-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?
The InChIKey is CKBDLXGNTKSJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N3O4/c1-5-24-11(22)8-21-10-7-20(13(23)25-14(2,3)4)6-9(10)12(19-21)15(16,17)18/h5-8H2,1-4H3.
What are the key properties of tert-butyl 1-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?
tert-butyl 1-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate has a molecular weight of 363.34 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate is sourced from PubChem (CID 71186869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).