1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethyl ethylsulfanylformate;1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethyl prop-2-enyl carbonate;1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethyl prop-2-ynyl carbonate;methyl 2-[1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethoxycarbonylsulfanyl]acetate

C99H118Cl4N12O16S2 — CID 159796825

IUPAC1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethyl ethylsulfanylformate;1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethyl prop-2-enyl carbonate;1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethyl prop-2-ynyl carbonate;methyl 2-[1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethoxycarbonylsulfanyl]acetate
SMILESC#CCOC(=O)OC(C)O/C(=C(/C#N)c1ccc(C(C)(C)C)cc1)c1c(Cl)c(C)nn1CC.C=CCOC(=O)OC(C)O/C(=C(/C#N)c1ccc(C(C)(C)C)cc1)c1c(Cl)c(C)nn1CC.CCSC(=O)OC(C)O/C(=C(/C#N)c1ccc(C(C)(C)C)cc1)c1c(Cl)c(C)nn1CC.CCn1nc(C)c(Cl)c1/C(OC(C)OC(=O)SCC(=O)OC)=C(\C#N)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C25H30ClN3O5S.C25H30ClN3O4.C25H28ClN3O4.C24H30ClN3O3S/c1-8-29-22(21(26)15(2)28-29)23(33-16(3)34-24(31)35-14-20(30)32-7)19(13-27)17-9-11-18(12-10-17)25(4,5)6;2*1-8-14-31-24(30)33-17(4)32-23(22-21(26)16(3)28-29(22)9-2)20(15-27)18-10-12-19(13-11-18)25(5,6)7;1-8-28-21(20(25)15(3)27-28)22(30-16(4)31-23(29)32-9-2)19(14-26)17-10-12-18(13-11-17)24(5,6)7/h9-12,16H,8,14H2,1-7H3;8,10-13,17H,1,9,14H2,2-7H3;1,10-13,17H,9,14H2,2-7H3;10-13,16H,8-9H2,1-7H3/b23-19-;2*23-20-;22-19-
InChIKeyNJGXCQHORSDLJU-KFQWZMPKSA-N
MW1938.05 g/mol
LogP24.73
Rot. Bonds30

About 1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethyl ethylsulfanylformate;1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethyl prop-2-enyl carbonate;1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethyl prop-2-ynyl carbonate;methyl 2-[1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethoxycarbonylsulfanyl]acetate

1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethyl ethylsulfanylformate;1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethyl prop-2-enyl carbonate;1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethyl prop-2-ynyl carbonate;methyl 2-[1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethoxycarbonylsulfanyl]acetate (PubChem CID 159796825) has the molecular formula C99H118Cl4N12O16S2 and a molecular weight of 1938.05 g/mol. Its IUPAC name is 1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethyl ethylsulfanylformate;1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethyl prop-2-enyl carbonate;1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethyl prop-2-ynyl carbonate;methyl 2-[1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethoxycarbonylsulfanyl]acetate.

Molecular Properties

Compound Name1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethyl ethylsulfanylformate;1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethyl prop-2-enyl carbonate;1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethyl prop-2-ynyl carbonate;methyl 2-[1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethoxycarbonylsulfanyl]acetate
PubChem CID159796825
Molecular FormulaC99H118Cl4N12O16S2
Molecular Weight1938.05 g/mol
Exact Mass1934.70
IUPAC Name1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethyl ethylsulfanylformate;1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethyl prop-2-enyl carbonate;1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethyl prop-2-ynyl carbonate;methyl 2-[1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethoxycarbonylsulfanyl]acetate
SMILESC#CCOC(=O)OC(C)O/C(=C(/C#N)c1ccc(C(C)(C)C)cc1)c1c(Cl)c(C)nn1CC.C=CCOC(=O)OC(C)O/C(=C(/C#N)c1ccc(C(C)(C)C)cc1)c1c(Cl)c(C)nn1CC.CCSC(=O)OC(C)O/C(=C(/C#N)c1ccc(C(C)(C)C)cc1)c1c(Cl)c(C)nn1CC.CCn1nc(C)c(Cl)c1/C(OC(C)OC(=O)SCC(=O)OC)=C(\C#N)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C25H30ClN3O5S.C25H30ClN3O4.C25H28ClN3O4.C24H30ClN3O3S/c1-8-29-22(21(26)15(2)28-29)23(33-16(3)34-24(31)35-14-20(30)32-7)19(13-27)17-9-11-18(12-10-17)25(4,5)6;2*1-8-14-31-24(30)33-17(4)32-23(22-21(26)16(3)28-29(22)9-2)20(15-27)18-10-12-19(13-11-18)25(5,6)7;1-8-28-21(20(25)15(3)27-28)22(30-16(4)31-23(29)32-9-2)19(14-26)17-10-12-18(13-11-17)24(5,6)7/h9-12,16H,8,14H2,1-7H3;8,10-13,17H,1,9,14H2,2-7H3;1,10-13,17H,9,14H2,2-7H3;10-13,16H,8-9H2,1-7H3/b23-19-;2*23-20-;22-19-
InChIKeyNJGXCQHORSDLJU-KFQWZMPKSA-N
XLogP24.73
TPSA353.32 Ų
H-Bond Donors
H-Bond Acceptors30
Rotatable Bonds30
Heavy Atoms133
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001938.05
LogP ≤ 524.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze 1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethyl ethylsulfanylformate;1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethyl prop-2-enyl carbonate;1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethyl prop-2-ynyl carbonate;methyl 2-[1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethoxycarbonylsulfanyl]acetate with MolForge

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Related Compounds

1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethyl acetate
CID 155630944
1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethyl cyclopropanecarboxylate
CID 155243145
1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl methyl carbonate
CID 155243823
1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]ethyl 2,2-dimethylpropanoate
CID 155243586
[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]methyl pentyl carbonate
CID 155243700
1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethyl benzoate;1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethyl 2,2-dimethylbutanoate;1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethyl 2-phenylacetate;1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethyl 2,2,2-trifluoroacetate
CID 161078315
1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenoxy]ethyl 2-methoxyethyl carbonate
CID 155243954
1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl 2-phenylacetate
CID 155243446
1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenoxy]ethyl 2-methylsulfanylethyl carbonate
CID 155243952
1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methyliminoprop-1-enoxy]ethyl 2-methoxyacetate
CID 155243255
1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl benzoate
CID 155243445
[(E)-2-(2H-azirin-2-yl)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)ethenoxy]methyl ethylsulfanylformate
CID 155243499

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethyl ethylsulfanylformate;1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethyl prop-2-enyl carbonate;1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethyl prop-2-ynyl carbonate;methyl 2-[1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethoxycarbonylsulfanyl]acetate?
The IUPAC name of 1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethyl ethylsulfanylformate;1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethyl prop-2-enyl carbonate;1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethyl prop-2-ynyl carbonate;methyl 2-[1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethoxycarbonylsulfanyl]acetate (CID 159796825) is 1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethyl ethylsulfanylformate;1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethyl prop-2-enyl carbonate;1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethyl prop-2-ynyl carbonate;methyl 2-[1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethoxycarbonylsulfanyl]acetate.
What is the SMILES notation for 1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethyl ethylsulfanylformate;1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethyl prop-2-enyl carbonate;1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethyl prop-2-ynyl carbonate;methyl 2-[1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethoxycarbonylsulfanyl]acetate?
The canonical SMILES for 1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethyl ethylsulfanylformate;1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethyl prop-2-enyl carbonate;1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethyl prop-2-ynyl carbonate;methyl 2-[1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethoxycarbonylsulfanyl]acetate is C#CCOC(=O)OC(C)O/C(=C(/C#N)c1ccc(C(C)(C)C)cc1)c1c(Cl)c(C)nn1CC.C=CCOC(=O)OC(C)O/C(=C(/C#N)c1ccc(C(C)(C)C)cc1)c1c(Cl)c(C)nn1CC.CCSC(=O)OC(C)O/C(=C(/C#N)c1ccc(C(C)(C)C)cc1)c1c(Cl)c(C)nn1CC.CCn1nc(C)c(Cl)c1/C(OC(C)OC(=O)SCC(=O)OC)=C(\C#N)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethyl ethylsulfanylformate;1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethyl prop-2-enyl carbonate;1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethyl prop-2-ynyl carbonate;methyl 2-[1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethoxycarbonylsulfanyl]acetate?
The InChIKey is NJGXCQHORSDLJU-KFQWZMPKSA-N. The full InChI is InChI=1S/C25H30ClN3O5S.C25H30ClN3O4.C25H28ClN3O4.C24H30ClN3O3S/c1-8-29-22(21(26)15(2)28-29)23(33-16(3)34-24(31)35-14-20(30)32-7)19(13-27)17-9-11-18(12-10-17)25(4,5)6;2*1-8-14-31-24(30)33-17(4)32-23(22-21(26)16(3)28-29(22)9-2)20(15-27)18-10-12-19(13-11-18)25(5,6)7;1-8-28-21(20(25)15(3)27-28)22(30-16(4)31-23(29)32-9-2)19(14-26)17-10-12-18(13-11-17)24(5,6)7/h9-12,16H,8,14H2,1-7H3;8,10-13,17H,1,9,14H2,2-7H3;1,10-13,17H,9,14H2,2-7H3;10-13,16H,8-9H2,1-7H3/b23-19-;2*23-20-;22-19-.
What are the key properties of 1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethyl ethylsulfanylformate;1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethyl prop-2-enyl carbonate;1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethyl prop-2-ynyl carbonate;methyl 2-[1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethoxycarbonylsulfanyl]acetate?
1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethyl ethylsulfanylformate;1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethyl prop-2-enyl carbonate;1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethyl prop-2-ynyl carbonate;methyl 2-[1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethoxycarbonylsulfanyl]acetate has a molecular weight of 1938.05 g/mol, XLogP of 24.73, 30 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethyl ethylsulfanylformate;1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethyl prop-2-enyl carbonate;1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethyl prop-2-ynyl carbonate;methyl 2-[1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethoxycarbonylsulfanyl]acetate is sourced from PubChem (CID 159796825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).