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

C95H117F3N12O19S — CID 158721740

IUPAC[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]methyl 2-methoxyethyl carbonate;[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]methyl 2-methylsulfanylethyl carbonate;[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]methyl 2,2,2-trifluoroethyl carbonate;methyl 2-[[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]methoxycarbonyloxy]acetate
SMILESCOC(=O)COC(=O)OCO/C(=C(/C#N)c1ccc(C(C)(C)C)cc1)c1c(C)c(C)nn1C.COCCOC(=O)OCO/C(=C(/C#N)c1ccc(C(C)(C)C)cc1)c1c(C)c(C)nn1C.CSCCOC(=O)OCO/C(=C(/C#N)c1ccc(C(C)(C)C)cc1)c1c(C)c(C)nn1C.Cc1nn(C)c(/C(OCOC(=O)OCC(F)(F)F)=C(\C#N)c2ccc(C(C)(C)C)cc2)c1C
InChIInChI=1S/C24H29N3O6.C24H31N3O5.C24H31N3O4S.C23H26F3N3O4/c1-15-16(2)26-27(6)21(15)22(32-14-33-23(29)31-13-20(28)30-7)19(12-25)17-8-10-18(11-9-17)24(3,4)5;1-16-17(2)26-27(6)21(16)22(31-15-32-23(28)30-13-12-29-7)20(14-25)18-8-10-19(11-9-18)24(3,4)5;1-16-17(2)26-27(6)21(16)22(30-15-31-23(28)29-12-13-32-7)20(14-25)18-8-10-19(11-9-18)24(3,4)5;1-14-15(2)28-29(6)19(14)20(32-13-33-21(30)31-12-23(24,25)26)18(11-27)16-7-9-17(10-8-16)22(3,4)5/h8-11H,13-14H2,1-7H3;2*8-11H,12-13,15H2,1-7H3;7-10H,12-13H2,1-6H3/b22-19-;2*22-20-;20-18-
InChIKeyIJZPQOJNJVNGHR-PCVPGDCISA-N
MW1820.11 g/mol
LogP19.16
Rot. Bonds29

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

[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]methyl 2-methoxyethyl carbonate;[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]methyl 2-methylsulfanylethyl carbonate;[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]methyl 2,2,2-trifluoroethyl carbonate;methyl 2-[[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]methoxycarbonyloxy]acetate (PubChem CID 158721740) has the molecular formula C95H117F3N12O19S and a molecular weight of 1820.11 g/mol. Its IUPAC name is [(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]methyl 2-methoxyethyl carbonate;[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]methyl 2-methylsulfanylethyl carbonate;[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]methyl 2,2,2-trifluoroethyl carbonate;methyl 2-[[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]methoxycarbonyloxy]acetate.

Molecular Properties

Compound Name[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]methyl 2-methoxyethyl carbonate;[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]methyl 2-methylsulfanylethyl carbonate;[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]methyl 2,2,2-trifluoroethyl carbonate;methyl 2-[[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]methoxycarbonyloxy]acetate
PubChem CID158721740
Molecular FormulaC95H117F3N12O19S
Molecular Weight1820.11 g/mol
Exact Mass1818.82
IUPAC Name[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]methyl 2-methoxyethyl carbonate;[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]methyl 2-methylsulfanylethyl carbonate;[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]methyl 2,2,2-trifluoroethyl carbonate;methyl 2-[[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]methoxycarbonyloxy]acetate
SMILESCOC(=O)COC(=O)OCO/C(=C(/C#N)c1ccc(C(C)(C)C)cc1)c1c(C)c(C)nn1C.COCCOC(=O)OCO/C(=C(/C#N)c1ccc(C(C)(C)C)cc1)c1c(C)c(C)nn1C.CSCCOC(=O)OCO/C(=C(/C#N)c1ccc(C(C)(C)C)cc1)c1c(C)c(C)nn1C.Cc1nn(C)c(/C(OCOC(=O)OCC(F)(F)F)=C(\C#N)c2ccc(C(C)(C)C)cc2)c1C
InChIInChI=1S/C24H29N3O6.C24H31N3O5.C24H31N3O4S.C23H26F3N3O4/c1-15-16(2)26-27(6)21(15)22(32-14-33-23(29)31-13-20(28)30-7)19(12-25)17-8-10-18(11-9-17)24(3,4)5;1-16-17(2)26-27(6)21(16)22(31-15-32-23(28)30-13-12-29-7)20(14-25)18-8-10-19(11-9-18)24(3,4)5;1-16-17(2)26-27(6)21(16)22(30-15-31-23(28)29-12-13-32-7)20(14-25)18-8-10-19(11-9-18)24(3,4)5;1-14-15(2)28-29(6)19(14)20(32-13-33-21(30)31-12-23(24,25)26)18(11-27)16-7-9-17(10-8-16)22(3,4)5/h8-11H,13-14H2,1-7H3;2*8-11H,12-13,15H2,1-7H3;7-10H,12-13H2,1-6H3/b22-19-;2*22-20-;20-18-
InChIKeyIJZPQOJNJVNGHR-PCVPGDCISA-N
XLogP19.16
TPSA381.01 Ų
H-Bond Donors
H-Bond Acceptors32
Rotatable Bonds29
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001820.11
LogP ≤ 519.16
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 [(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]methyl 2-methoxyethyl carbonate;[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]methyl 2-methylsulfanylethyl carbonate;[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]methyl 2,2,2-trifluoroethyl carbonate;methyl 2-[[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]methoxycarbonyloxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]methyl 2-methoxyethyl carbonate;[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]methyl 2-methylsulfanylethyl carbonate;[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]methyl 2,2,2-trifluoroethyl carbonate;methyl 2-[[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]methoxycarbonyloxy]acetate?
The IUPAC name of [(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]methyl 2-methoxyethyl carbonate;[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]methyl 2-methylsulfanylethyl carbonate;[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]methyl 2,2,2-trifluoroethyl carbonate;methyl 2-[[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]methoxycarbonyloxy]acetate (CID 158721740) is [(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]methyl 2-methoxyethyl carbonate;[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]methyl 2-methylsulfanylethyl carbonate;[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]methyl 2,2,2-trifluoroethyl carbonate;methyl 2-[[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]methoxycarbonyloxy]acetate.
What is the SMILES notation for [(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]methyl 2-methoxyethyl carbonate;[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]methyl 2-methylsulfanylethyl carbonate;[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]methyl 2,2,2-trifluoroethyl carbonate;methyl 2-[[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]methoxycarbonyloxy]acetate?
The canonical SMILES for [(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]methyl 2-methoxyethyl carbonate;[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]methyl 2-methylsulfanylethyl carbonate;[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]methyl 2,2,2-trifluoroethyl carbonate;methyl 2-[[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]methoxycarbonyloxy]acetate is COC(=O)COC(=O)OCO/C(=C(/C#N)c1ccc(C(C)(C)C)cc1)c1c(C)c(C)nn1C.COCCOC(=O)OCO/C(=C(/C#N)c1ccc(C(C)(C)C)cc1)c1c(C)c(C)nn1C.CSCCOC(=O)OCO/C(=C(/C#N)c1ccc(C(C)(C)C)cc1)c1c(C)c(C)nn1C.Cc1nn(C)c(/C(OCOC(=O)OCC(F)(F)F)=C(\C#N)c2ccc(C(C)(C)C)cc2)c1C.
What is the InChIKey of [(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]methyl 2-methoxyethyl carbonate;[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]methyl 2-methylsulfanylethyl carbonate;[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]methyl 2,2,2-trifluoroethyl carbonate;methyl 2-[[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]methoxycarbonyloxy]acetate?
The InChIKey is IJZPQOJNJVNGHR-PCVPGDCISA-N. The full InChI is InChI=1S/C24H29N3O6.C24H31N3O5.C24H31N3O4S.C23H26F3N3O4/c1-15-16(2)26-27(6)21(15)22(32-14-33-23(29)31-13-20(28)30-7)19(12-25)17-8-10-18(11-9-17)24(3,4)5;1-16-17(2)26-27(6)21(16)22(31-15-32-23(28)30-13-12-29-7)20(14-25)18-8-10-19(11-9-18)24(3,4)5;1-16-17(2)26-27(6)21(16)22(30-15-31-23(28)29-12-13-32-7)20(14-25)18-8-10-19(11-9-18)24(3,4)5;1-14-15(2)28-29(6)19(14)20(32-13-33-21(30)31-12-23(24,25)26)18(11-27)16-7-9-17(10-8-16)22(3,4)5/h8-11H,13-14H2,1-7H3;2*8-11H,12-13,15H2,1-7H3;7-10H,12-13H2,1-6H3/b22-19-;2*22-20-;20-18-.
What are the key properties of [(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]methyl 2-methoxyethyl carbonate;[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]methyl 2-methylsulfanylethyl carbonate;[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]methyl 2,2,2-trifluoroethyl carbonate;methyl 2-[[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]methoxycarbonyloxy]acetate?
[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]methyl 2-methoxyethyl carbonate;[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]methyl 2-methylsulfanylethyl carbonate;[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]methyl 2,2,2-trifluoroethyl carbonate;methyl 2-[[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]methoxycarbonyloxy]acetate has a molecular weight of 1820.11 g/mol, XLogP of 19.16, 29 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]methyl 2-methoxyethyl carbonate;[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]methyl 2-methylsulfanylethyl carbonate;[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]methyl 2,2,2-trifluoroethyl carbonate;methyl 2-[[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]methoxycarbonyloxy]acetate is sourced from PubChem (CID 158721740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).