1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]ethyl 2-methoxyethyl carbonate;1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]ethyl 2-methylsulfanylethyl carbonate;1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]ethyl 2,2,2-trifluoroethyl carbonate;methyl 2-[1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]ethoxycarbonyloxy]acetate

C99H125F3N12O19S — CID 160696687

IUPAC1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]ethyl 2-methoxyethyl carbonate;1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]ethyl 2-methylsulfanylethyl carbonate;1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]ethyl 2,2,2-trifluoroethyl carbonate;methyl 2-[1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]ethoxycarbonyloxy]acetate
SMILESCOC(=O)COC(=O)OC(C)O/C(=C(/C#N)c1ccc(C(C)(C)C)cc1)c1c(C)c(C)nn1C.COCCOC(=O)OC(C)O/C(=C(/C#N)c1ccc(C(C)(C)C)cc1)c1c(C)c(C)nn1C.CSCCOC(=O)OC(C)O/C(=C(/C#N)c1ccc(C(C)(C)C)cc1)c1c(C)c(C)nn1C.Cc1nn(C)c(/C(OC(C)OC(=O)OCC(F)(F)F)=C(\C#N)c2ccc(C(C)(C)C)cc2)c1C
InChIInChI=1S/C25H31N3O6.C25H33N3O5.C25H33N3O4S.C24H28F3N3O4/c1-15-16(2)27-28(7)22(15)23(33-17(3)34-24(30)32-14-21(29)31-8)20(13-26)18-9-11-19(12-10-18)25(4,5)6;1-16-17(2)27-28(7)22(16)23(32-18(3)33-24(29)31-14-13-30-8)21(15-26)19-9-11-20(12-10-19)25(4,5)6;1-16-17(2)27-28(7)22(16)23(31-18(3)32-24(29)30-13-14-33-8)21(15-26)19-9-11-20(12-10-19)25(4,5)6;1-14-15(2)29-30(7)20(14)21(33-16(3)34-22(31)32-13-24(25,26)27)19(12-28)17-8-10-18(11-9-17)23(4,5)6/h9-12,17H,14H2,1-8H3;2*9-12,18H,13-14H2,1-8H3;8-11,16H,13H2,1-7H3/b23-20-;2*23-21-;21-19-
InChIKeyRQBYAAGVBAVJRI-GKWSEWFDSA-N
MW1876.21 g/mol
LogP20.71
Rot. Bonds29

About 1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]ethyl 2-methoxyethyl carbonate;1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]ethyl 2-methylsulfanylethyl carbonate;1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]ethyl 2,2,2-trifluoroethyl carbonate;methyl 2-[1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]ethoxycarbonyloxy]acetate

1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]ethyl 2-methoxyethyl carbonate;1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]ethyl 2-methylsulfanylethyl carbonate;1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]ethyl 2,2,2-trifluoroethyl carbonate;methyl 2-[1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]ethoxycarbonyloxy]acetate (PubChem CID 160696687) has the molecular formula C99H125F3N12O19S and a molecular weight of 1876.21 g/mol. Its IUPAC name is 1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]ethyl 2-methoxyethyl carbonate;1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]ethyl 2-methylsulfanylethyl carbonate;1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]ethyl 2,2,2-trifluoroethyl carbonate;methyl 2-[1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]ethoxycarbonyloxy]acetate.

Molecular Properties

Compound Name1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]ethyl 2-methoxyethyl carbonate;1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]ethyl 2-methylsulfanylethyl carbonate;1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]ethyl 2,2,2-trifluoroethyl carbonate;methyl 2-[1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]ethoxycarbonyloxy]acetate
PubChem CID160696687
Molecular FormulaC99H125F3N12O19S
Molecular Weight1876.21 g/mol
Exact Mass1874.89
IUPAC Name1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]ethyl 2-methoxyethyl carbonate;1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]ethyl 2-methylsulfanylethyl carbonate;1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]ethyl 2,2,2-trifluoroethyl carbonate;methyl 2-[1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]ethoxycarbonyloxy]acetate
SMILESCOC(=O)COC(=O)OC(C)O/C(=C(/C#N)c1ccc(C(C)(C)C)cc1)c1c(C)c(C)nn1C.COCCOC(=O)OC(C)O/C(=C(/C#N)c1ccc(C(C)(C)C)cc1)c1c(C)c(C)nn1C.CSCCOC(=O)OC(C)O/C(=C(/C#N)c1ccc(C(C)(C)C)cc1)c1c(C)c(C)nn1C.Cc1nn(C)c(/C(OC(C)OC(=O)OCC(F)(F)F)=C(\C#N)c2ccc(C(C)(C)C)cc2)c1C
InChIInChI=1S/C25H31N3O6.C25H33N3O5.C25H33N3O4S.C24H28F3N3O4/c1-15-16(2)27-28(7)22(15)23(33-17(3)34-24(30)32-14-21(29)31-8)20(13-26)18-9-11-19(12-10-18)25(4,5)6;1-16-17(2)27-28(7)22(16)23(32-18(3)33-24(29)31-14-13-30-8)21(15-26)19-9-11-20(12-10-19)25(4,5)6;1-16-17(2)27-28(7)22(16)23(31-18(3)32-24(29)30-13-14-33-8)21(15-26)19-9-11-20(12-10-19)25(4,5)6;1-14-15(2)29-30(7)20(14)21(33-16(3)34-22(31)32-13-24(25,26)27)19(12-28)17-8-10-18(11-9-17)23(4,5)6/h9-12,17H,14H2,1-8H3;2*9-12,18H,13-14H2,1-8H3;8-11,16H,13H2,1-7H3/b23-20-;2*23-21-;21-19-
InChIKeyRQBYAAGVBAVJRI-GKWSEWFDSA-N
XLogP20.71
TPSA381.01 Ų
H-Bond Donors
H-Bond Acceptors32
Rotatable Bonds29
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001876.21
LogP ≤ 520.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]ethyl 2-methoxyethyl carbonate;1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]ethyl 2-methylsulfanylethyl carbonate;1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]ethyl 2,2,2-trifluoroethyl carbonate;methyl 2-[1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]ethoxycarbonyloxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]ethyl 2-methoxyethyl carbonate;1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]ethyl 2-methylsulfanylethyl carbonate;1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]ethyl 2,2,2-trifluoroethyl carbonate;methyl 2-[1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]ethoxycarbonyloxy]acetate?
The IUPAC name of 1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]ethyl 2-methoxyethyl carbonate;1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]ethyl 2-methylsulfanylethyl carbonate;1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]ethyl 2,2,2-trifluoroethyl carbonate;methyl 2-[1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]ethoxycarbonyloxy]acetate (CID 160696687) is 1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]ethyl 2-methoxyethyl carbonate;1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]ethyl 2-methylsulfanylethyl carbonate;1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]ethyl 2,2,2-trifluoroethyl carbonate;methyl 2-[1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]ethoxycarbonyloxy]acetate.
What is the SMILES notation for 1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]ethyl 2-methoxyethyl carbonate;1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]ethyl 2-methylsulfanylethyl carbonate;1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]ethyl 2,2,2-trifluoroethyl carbonate;methyl 2-[1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]ethoxycarbonyloxy]acetate?
The canonical SMILES for 1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]ethyl 2-methoxyethyl carbonate;1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]ethyl 2-methylsulfanylethyl carbonate;1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]ethyl 2,2,2-trifluoroethyl carbonate;methyl 2-[1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]ethoxycarbonyloxy]acetate is COC(=O)COC(=O)OC(C)O/C(=C(/C#N)c1ccc(C(C)(C)C)cc1)c1c(C)c(C)nn1C.COCCOC(=O)OC(C)O/C(=C(/C#N)c1ccc(C(C)(C)C)cc1)c1c(C)c(C)nn1C.CSCCOC(=O)OC(C)O/C(=C(/C#N)c1ccc(C(C)(C)C)cc1)c1c(C)c(C)nn1C.Cc1nn(C)c(/C(OC(C)OC(=O)OCC(F)(F)F)=C(\C#N)c2ccc(C(C)(C)C)cc2)c1C.
What is the InChIKey of 1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]ethyl 2-methoxyethyl carbonate;1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]ethyl 2-methylsulfanylethyl carbonate;1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]ethyl 2,2,2-trifluoroethyl carbonate;methyl 2-[1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]ethoxycarbonyloxy]acetate?
The InChIKey is RQBYAAGVBAVJRI-GKWSEWFDSA-N. The full InChI is InChI=1S/C25H31N3O6.C25H33N3O5.C25H33N3O4S.C24H28F3N3O4/c1-15-16(2)27-28(7)22(15)23(33-17(3)34-24(30)32-14-21(29)31-8)20(13-26)18-9-11-19(12-10-18)25(4,5)6;1-16-17(2)27-28(7)22(16)23(32-18(3)33-24(29)31-14-13-30-8)21(15-26)19-9-11-20(12-10-19)25(4,5)6;1-16-17(2)27-28(7)22(16)23(31-18(3)32-24(29)30-13-14-33-8)21(15-26)19-9-11-20(12-10-19)25(4,5)6;1-14-15(2)29-30(7)20(14)21(33-16(3)34-22(31)32-13-24(25,26)27)19(12-28)17-8-10-18(11-9-17)23(4,5)6/h9-12,17H,14H2,1-8H3;2*9-12,18H,13-14H2,1-8H3;8-11,16H,13H2,1-7H3/b23-20-;2*23-21-;21-19-.
What are the key properties of 1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]ethyl 2-methoxyethyl carbonate;1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]ethyl 2-methylsulfanylethyl carbonate;1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]ethyl 2,2,2-trifluoroethyl carbonate;methyl 2-[1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]ethoxycarbonyloxy]acetate?
1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]ethyl 2-methoxyethyl carbonate;1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]ethyl 2-methylsulfanylethyl carbonate;1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]ethyl 2,2,2-trifluoroethyl carbonate;methyl 2-[1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]ethoxycarbonyloxy]acetate has a molecular weight of 1876.21 g/mol, XLogP of 20.71, 29 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]ethyl 2-methoxyethyl carbonate;1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]ethyl 2-methylsulfanylethyl carbonate;1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]ethyl 2,2,2-trifluoroethyl carbonate;methyl 2-[1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]ethoxycarbonyloxy]acetate is sourced from PubChem (CID 160696687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).