1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]ethyl benzoate;1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]ethyl cyclohexanecarboxylate;1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]ethyl 2-fluoroacetate;1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]ethyl 2-phenylacetate;1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]ethyl 2,2,2-trifluoroacetate

C136H165F4N15O15 — CID 161239518

IUPAC1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]ethyl benzoate;1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]ethyl cyclohexanecarboxylate;1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]ethyl 2-fluoroacetate;1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]ethyl 2-phenylacetate;1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]ethyl 2,2,2-trifluoroacetate
SMILESCCn1nc(C)c(C)c1/C(OC(C)OC(=O)C(F)(F)F)=C(\C#N)c1ccc(C(C)(C)C)cc1.CCn1nc(C)c(C)c1/C(OC(C)OC(=O)C1CCCCC1)=C(\C#N)c1ccc(C(C)(C)C)cc1.CCn1nc(C)c(C)c1/C(OC(C)OC(=O)CF)=C(\C#N)c1ccc(C(C)(C)C)cc1.CCn1nc(C)c(C)c1/C(OC(C)OC(=O)Cc1ccccc1)=C(\C#N)c1ccc(C(C)(C)C)cc1.CCn1nc(C)c(C)c1/C(OC(C)OC(=O)c1ccccc1)=C(\C#N)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C30H35N3O3.C29H39N3O3.C29H33N3O3.C24H28F3N3O3.C24H30FN3O3/c1-8-33-28(20(2)21(3)32-33)29(26(19-31)24-14-16-25(17-15-24)30(5,6)7)36-22(4)35-27(34)18-23-12-10-9-11-13-23;2*1-8-32-26(19(2)20(3)31-32)27(34-21(4)35-28(33)23-12-10-9-11-13-23)25(18-30)22-14-16-24(17-15-22)29(5,6)7;1-8-30-20(14(2)15(3)29-30)21(32-16(4)33-22(31)24(25,26)27)19(13-28)17-9-11-18(12-10-17)23(5,6)7;1-8-28-22(15(2)16(3)27-28)23(31-17(4)30-21(29)13-25)20(14-26)18-9-11-19(12-10-18)24(5,6)7/h9-17,22H,8,18H2,1-7H3;14-17,21,23H,8-13H2,1-7H3;9-17,21H,8H2,1-7H3;9-12,16H,8H2,1-7H3;9-12,17H,8,13H2,1-7H3/b29-26-;2*27-25-;21-19-;23-20-
InChIKeyUZUSUWBGMNAUEB-JGJJUEORSA-N
MW2325.90 g/mol
LogP30.24
Rot. Bonds35

About 1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]ethyl benzoate;1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]ethyl cyclohexanecarboxylate;1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]ethyl 2-fluoroacetate;1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]ethyl 2-phenylacetate;1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]ethyl 2,2,2-trifluoroacetate

1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]ethyl benzoate;1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]ethyl cyclohexanecarboxylate;1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]ethyl 2-fluoroacetate;1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]ethyl 2-phenylacetate;1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]ethyl 2,2,2-trifluoroacetate (PubChem CID 161239518) has the molecular formula C136H165F4N15O15 and a molecular weight of 2325.90 g/mol. Its IUPAC name is 1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]ethyl benzoate;1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]ethyl cyclohexanecarboxylate;1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]ethyl 2-fluoroacetate;1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]ethyl 2-phenylacetate;1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]ethyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]ethyl benzoate;1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]ethyl cyclohexanecarboxylate;1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]ethyl 2-fluoroacetate;1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]ethyl 2-phenylacetate;1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]ethyl 2,2,2-trifluoroacetate
PubChem CID161239518
Molecular FormulaC136H165F4N15O15
Molecular Weight2325.90 g/mol
Exact Mass2324.25
IUPAC Name1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]ethyl benzoate;1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]ethyl cyclohexanecarboxylate;1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]ethyl 2-fluoroacetate;1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]ethyl 2-phenylacetate;1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]ethyl 2,2,2-trifluoroacetate
SMILESCCn1nc(C)c(C)c1/C(OC(C)OC(=O)C(F)(F)F)=C(\C#N)c1ccc(C(C)(C)C)cc1.CCn1nc(C)c(C)c1/C(OC(C)OC(=O)C1CCCCC1)=C(\C#N)c1ccc(C(C)(C)C)cc1.CCn1nc(C)c(C)c1/C(OC(C)OC(=O)CF)=C(\C#N)c1ccc(C(C)(C)C)cc1.CCn1nc(C)c(C)c1/C(OC(C)OC(=O)Cc1ccccc1)=C(\C#N)c1ccc(C(C)(C)C)cc1.CCn1nc(C)c(C)c1/C(OC(C)OC(=O)c1ccccc1)=C(\C#N)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C30H35N3O3.C29H39N3O3.C29H33N3O3.C24H28F3N3O3.C24H30FN3O3/c1-8-33-28(20(2)21(3)32-33)29(26(19-31)24-14-16-25(17-15-24)30(5,6)7)36-22(4)35-27(34)18-23-12-10-9-11-13-23;2*1-8-32-26(19(2)20(3)31-32)27(34-21(4)35-28(33)23-12-10-9-11-13-23)25(18-30)22-14-16-24(17-15-22)29(5,6)7;1-8-30-20(14(2)15(3)29-30)21(32-16(4)33-22(31)24(25,26)27)19(13-28)17-9-11-18(12-10-17)23(5,6)7;1-8-28-22(15(2)16(3)27-28)23(31-17(4)30-21(29)13-25)20(14-26)18-9-11-19(12-10-18)24(5,6)7/h9-17,22H,8,18H2,1-7H3;14-17,21,23H,8-13H2,1-7H3;9-17,21H,8H2,1-7H3;9-12,16H,8H2,1-7H3;9-12,17H,8,13H2,1-7H3/b29-26-;2*27-25-;21-19-;23-20-
InChIKeyUZUSUWBGMNAUEB-JGJJUEORSA-N
XLogP30.24
TPSA385.70 Ų
H-Bond Donors
H-Bond Acceptors30
Rotatable Bonds35
Heavy Atoms170
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002325.90
LogP ≤ 530.24
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'}

Analyze 1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]ethyl benzoate;1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]ethyl cyclohexanecarboxylate;1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]ethyl 2-fluoroacetate;1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]ethyl 2-phenylacetate;1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]ethyl 2,2,2-trifluoroacetate 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-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]ethyl benzoate;1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]ethyl cyclohexanecarboxylate;1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]ethyl 2-fluoroacetate;1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]ethyl 2-phenylacetate;1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]ethyl 2,2,2-trifluoroacetate?
The IUPAC name of 1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]ethyl benzoate;1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]ethyl cyclohexanecarboxylate;1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]ethyl 2-fluoroacetate;1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]ethyl 2-phenylacetate;1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]ethyl 2,2,2-trifluoroacetate (CID 161239518) is 1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]ethyl benzoate;1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]ethyl cyclohexanecarboxylate;1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]ethyl 2-fluoroacetate;1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]ethyl 2-phenylacetate;1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]ethyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]ethyl benzoate;1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]ethyl cyclohexanecarboxylate;1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]ethyl 2-fluoroacetate;1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]ethyl 2-phenylacetate;1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]ethyl 2,2,2-trifluoroacetate?
The canonical SMILES for 1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]ethyl benzoate;1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]ethyl cyclohexanecarboxylate;1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]ethyl 2-fluoroacetate;1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]ethyl 2-phenylacetate;1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]ethyl 2,2,2-trifluoroacetate is CCn1nc(C)c(C)c1/C(OC(C)OC(=O)C(F)(F)F)=C(\C#N)c1ccc(C(C)(C)C)cc1.CCn1nc(C)c(C)c1/C(OC(C)OC(=O)C1CCCCC1)=C(\C#N)c1ccc(C(C)(C)C)cc1.CCn1nc(C)c(C)c1/C(OC(C)OC(=O)CF)=C(\C#N)c1ccc(C(C)(C)C)cc1.CCn1nc(C)c(C)c1/C(OC(C)OC(=O)Cc1ccccc1)=C(\C#N)c1ccc(C(C)(C)C)cc1.CCn1nc(C)c(C)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)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]ethyl benzoate;1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]ethyl cyclohexanecarboxylate;1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]ethyl 2-fluoroacetate;1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]ethyl 2-phenylacetate;1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]ethyl 2,2,2-trifluoroacetate?
The InChIKey is UZUSUWBGMNAUEB-JGJJUEORSA-N. The full InChI is InChI=1S/C30H35N3O3.C29H39N3O3.C29H33N3O3.C24H28F3N3O3.C24H30FN3O3/c1-8-33-28(20(2)21(3)32-33)29(26(19-31)24-14-16-25(17-15-24)30(5,6)7)36-22(4)35-27(34)18-23-12-10-9-11-13-23;2*1-8-32-26(19(2)20(3)31-32)27(34-21(4)35-28(33)23-12-10-9-11-13-23)25(18-30)22-14-16-24(17-15-22)29(5,6)7;1-8-30-20(14(2)15(3)29-30)21(32-16(4)33-22(31)24(25,26)27)19(13-28)17-9-11-18(12-10-17)23(5,6)7;1-8-28-22(15(2)16(3)27-28)23(31-17(4)30-21(29)13-25)20(14-26)18-9-11-19(12-10-18)24(5,6)7/h9-17,22H,8,18H2,1-7H3;14-17,21,23H,8-13H2,1-7H3;9-17,21H,8H2,1-7H3;9-12,16H,8H2,1-7H3;9-12,17H,8,13H2,1-7H3/b29-26-;2*27-25-;21-19-;23-20-.
What are the key properties of 1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]ethyl benzoate;1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]ethyl cyclohexanecarboxylate;1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]ethyl 2-fluoroacetate;1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]ethyl 2-phenylacetate;1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]ethyl 2,2,2-trifluoroacetate?
1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]ethyl benzoate;1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]ethyl cyclohexanecarboxylate;1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]ethyl 2-fluoroacetate;1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]ethyl 2-phenylacetate;1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]ethyl 2,2,2-trifluoroacetate has a molecular weight of 2325.90 g/mol, XLogP of 30.24, 35 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)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]ethyl benzoate;1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]ethyl cyclohexanecarboxylate;1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]ethyl 2-fluoroacetate;1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]ethyl 2-phenylacetate;1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]ethyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 161239518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).