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

C107H123Cl4F3N12O12 — CID 161078315

About 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

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 (PubChem CID 161078315) has the molecular formula C107H123Cl4F3N12O12 and a molecular weight of 1968.04 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 161078315
• Molecular Formula: C107H123Cl4F3N12O12
• Molecular Weight: 1968.04 g/mol
• Exact Mass: 1964.81
• IUPAC Name: 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
• SMILES: CCn1nc(C)c(Cl)c1/C(OC(C)OC(=O)C(C)(C)CC)=C(\C#N)c1ccc(C(C)(C)C)cc1.CCn1nc(C)c(Cl)c1/C(OC(C)OC(=O)C(F)(F)F)=C(\C#N)c1ccc(C(C)(C)C)cc1.CCn1nc(C)c(Cl)c1/C(OC(C)OC(=O)Cc1ccccc1)=C(\C#N)c1ccc(C(C)(C)C)cc1.CCn1nc(C)c(Cl)c1/C(OC(C)OC(=O)c1ccccc1)=C(\C#N)c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C29H32ClN3O3.C28H30ClN3O3.C27H36ClN3O3.C23H25ClF3N3O3/c1-7-33-27(26(30)19(2)32-33)28(24(18-31)22-13-15-23(16-14-22)29(4,5)6)36-20(3)35-25(34)17-21-11-9-8-10-12-21;1-7-32-25(24(29)18(2)31-32)26(34-19(3)35-27(33)21-11-9-8-10-12-21)23(17-30)20-13-15-22(16-14-20)28(4,5)6;1-10-27(8,9)25(32)34-18(4)33-24(23-22(28)17(3)30-31(23)11-2)21(16-29)19-12-14-20(15-13-19)26(5,6)7;1-7-30-19(18(24)13(2)29-30)20(32-14(3)33-21(31)23(25,26)27)17(12-28)15-8-10-16(11-9-15)22(4,5)6/h8-16,20H,7,17H2,1-6H3;8-16,19H,7H2,1-6H3;12-15,18H,10-11H2,1-9H3;8-11,14H,7H2,1-6H3/b28-24-;26-23-;24-21-;20-17-
• InChIKey: UFOPJTFDYIJORG-ZLDJPFNCSA-N
• XLogP: 26.40
• TPSA: 308.56 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 29
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1968.04
LogP ≤ 5	26.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

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-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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCn1nc(C)c(Cl)c1/C(OC(C)OC(=O)C(C)(C)CC)=C(\C#N)c1ccc(C(C)(C)C)cc1.CCn1nc(C)c(Cl)c1/C(OC(C)OC(=O)C(F)(F)F)=C(\C#N)c1ccc(C(C)(C)C)cc1.CCn1nc(C)c(Cl)c1/C(OC(C)OC(=O)Cc1ccccc1)=C(\C#N)c1ccc(C(C)(C)C)cc1.CCn1nc(C)c(Cl)c1/C(OC(C)OC(=O)c1ccccc1)=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 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?

The InChIKey is UFOPJTFDYIJORG-ZLDJPFNCSA-N. The full InChI is InChI=1S/C29H32ClN3O3.C28H30ClN3O3.C27H36ClN3O3.C23H25ClF3N3O3/c1-7-33-27(26(30)19(2)32-33)28(24(18-31)22-13-15-23(16-14-22)29(4,5)6)36-20(3)35-25(34)17-21-11-9-8-10-12-21;1-7-32-25(24(29)18(2)31-32)26(34-19(3)35-27(33)21-11-9-8-10-12-21)23(17-30)20-13-15-22(16-14-20)28(4,5)6;1-10-27(8,9)25(32)34-18(4)33-24(23-22(28)17(3)30-31(23)11-2)21(16-29)19-12-14-20(15-13-19)26(5,6)7;1-7-30-19(18(24)13(2)29-30)20(32-14(3)33-21(31)23(25,26)27)17(12-28)15-8-10-16(11-9-15)22(4,5)6/h8-16,20H,7,17H2,1-6H3;8-16,19H,7H2,1-6H3;12-15,18H,10-11H2,1-9H3;8-11,14H,7H2,1-6H3/b28-24-;26-23-;24-21-;20-17-.

What are the key properties of 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?

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 has a molecular weight of 1968.04 g/mol, XLogP of 26.40, 29 rotatable bonds, 0 hydrogen bond donors, and 24 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 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 is sourced from PubChem (CID 161078315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).