1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl cyclohexanecarboxylate;1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl cyclopropanecarboxylate;1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl 2-fluoroacetate;1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl 2-methylsulfanylacetate

C96H115Cl4FN12O12S — CID 157057036

About 1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl cyclohexanecarboxylate;1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl cyclopropanecarboxylate;1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl 2-fluoroacetate;1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl 2-methylsulfanylacetate

1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl cyclohexanecarboxylate;1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl cyclopropanecarboxylate;1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl 2-fluoroacetate;1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl 2-methylsulfanylacetate (PubChem CID 157057036) has the molecular formula C96H115Cl4FN12O12S and a molecular weight of 1821.92 g/mol. Its IUPAC name is 1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl cyclohexanecarboxylate;1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl cyclopropanecarboxylate;1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl 2-fluoroacetate;1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl 2-methylsulfanylacetate.

Molecular Properties

• Compound Name: 1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl cyclohexanecarboxylate;1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl cyclopropanecarboxylate;1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl 2-fluoroacetate;1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl 2-methylsulfanylacetate
• PubChem CID: 157057036
• Molecular Formula: C96H115Cl4FN12O12S
• Molecular Weight: 1821.92 g/mol
• Exact Mass: 1818.72
• IUPAC Name: 1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl cyclohexanecarboxylate;1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl cyclopropanecarboxylate;1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl 2-fluoroacetate;1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl 2-methylsulfanylacetate
• SMILES: CSCC(=O)OC(C)O/C(=C(/C#N)c1ccc(C(C)(C)C)cc1)c1c(Cl)c(C)nn1C.Cc1nn(C)c(/C(OC(C)OC(=O)C2CC2)=C(\C#N)c2ccc(C(C)(C)C)cc2)c1Cl.Cc1nn(C)c(/C(OC(C)OC(=O)C2CCCCC2)=C(\C#N)c2ccc(C(C)(C)C)cc2)c1Cl.Cc1nn(C)c(/C(OC(C)OC(=O)CF)=C(\C#N)c2ccc(C(C)(C)C)cc2)c1Cl
• InChI: InChI=1S/C27H34ClN3O3.C24H28ClN3O3.C23H28ClN3O3S.C22H25ClFN3O3/c1-17-23(28)24(31(6)30-17)25(33-18(2)34-26(32)20-10-8-7-9-11-20)22(16-29)19-12-14-21(15-13-19)27(3,4)5;1-14-20(25)21(28(6)27-14)22(30-15(2)31-23(29)17-7-8-17)19(13-26)16-9-11-18(12-10-16)24(3,4)5;1-14-20(24)21(27(6)26-14)22(30-15(2)29-19(28)13-31-7)18(12-25)16-8-10-17(11-9-16)23(3,4)5;1-13-19(23)20(27(6)26-13)21(30-14(2)29-18(28)11-24)17(12-25)15-7-9-16(10-8-15)22(3,4)5/h12-15,18,20H,7-11H2,1-6H3;9-12,15,17H,7-8H2,1-6H3;8-11,15H,13H2,1-7H3;7-10,14H,11H2,1-6H3/b25-22-;22-19-;22-18-;21-17-
• InChIKey: AAWMTIGCJCHIFI-KFBYSYRDSA-N
• XLogP: 22.23
• TPSA: 308.56 Ų
• H-Bond Acceptors: 25
• Rotatable Bonds: 25
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1821.92
LogP ≤ 5	22.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	25

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'}

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl cyclohexanecarboxylate;1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl cyclopropanecarboxylate;1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl 2-fluoroacetate;1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl 2-methylsulfanylacetate?

The IUPAC name of 1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl cyclohexanecarboxylate;1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl cyclopropanecarboxylate;1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl 2-fluoroacetate;1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl 2-methylsulfanylacetate (CID 157057036) is 1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl cyclohexanecarboxylate;1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl cyclopropanecarboxylate;1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl 2-fluoroacetate;1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl 2-methylsulfanylacetate.

What is the SMILES notation for 1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl cyclohexanecarboxylate;1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl cyclopropanecarboxylate;1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl 2-fluoroacetate;1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl 2-methylsulfanylacetate?

The canonical SMILES for 1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl cyclohexanecarboxylate;1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl cyclopropanecarboxylate;1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl 2-fluoroacetate;1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl 2-methylsulfanylacetate is CSCC(=O)OC(C)O/C(=C(/C#N)c1ccc(C(C)(C)C)cc1)c1c(Cl)c(C)nn1C.Cc1nn(C)c(/C(OC(C)OC(=O)C2CC2)=C(\C#N)c2ccc(C(C)(C)C)cc2)c1Cl.Cc1nn(C)c(/C(OC(C)OC(=O)C2CCCCC2)=C(\C#N)c2ccc(C(C)(C)C)cc2)c1Cl.Cc1nn(C)c(/C(OC(C)OC(=O)CF)=C(\C#N)c2ccc(C(C)(C)C)cc2)c1Cl.

What is the InChIKey of 1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl cyclohexanecarboxylate;1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl cyclopropanecarboxylate;1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl 2-fluoroacetate;1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl 2-methylsulfanylacetate?

The InChIKey is AAWMTIGCJCHIFI-KFBYSYRDSA-N. The full InChI is InChI=1S/C27H34ClN3O3.C24H28ClN3O3.C23H28ClN3O3S.C22H25ClFN3O3/c1-17-23(28)24(31(6)30-17)25(33-18(2)34-26(32)20-10-8-7-9-11-20)22(16-29)19-12-14-21(15-13-19)27(3,4)5;1-14-20(25)21(28(6)27-14)22(30-15(2)31-23(29)17-7-8-17)19(13-26)16-9-11-18(12-10-16)24(3,4)5;1-14-20(24)21(27(6)26-14)22(30-15(2)29-19(28)13-31-7)18(12-25)16-8-10-17(11-9-16)23(3,4)5;1-13-19(23)20(27(6)26-13)21(30-14(2)29-18(28)11-24)17(12-25)15-7-9-16(10-8-15)22(3,4)5/h12-15,18,20H,7-11H2,1-6H3;9-12,15,17H,7-8H2,1-6H3;8-11,15H,13H2,1-7H3;7-10,14H,11H2,1-6H3/b25-22-;22-19-;22-18-;21-17-.

What are the key properties of 1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl cyclohexanecarboxylate;1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl cyclopropanecarboxylate;1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl 2-fluoroacetate;1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl 2-methylsulfanylacetate?

1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl cyclohexanecarboxylate;1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl cyclopropanecarboxylate;1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl 2-fluoroacetate;1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl 2-methylsulfanylacetate has a molecular weight of 1821.92 g/mol, XLogP of 22.23, 25 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl cyclohexanecarboxylate;1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl cyclopropanecarboxylate;1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl 2-fluoroacetate;1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl 2-methylsulfanylacetate is sourced from PubChem (CID 157057036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).