1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methyliminoprop-1-enoxy]ethyl 2-methoxyacetate

C25H34ClN3O4 — CID 155243255

About 1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methyliminoprop-1-enoxy]ethyl 2-methoxyacetate

1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methyliminoprop-1-enoxy]ethyl 2-methoxyacetate (PubChem CID 155243255) has the molecular formula C25H34ClN3O4 and a molecular weight of 476.02 g/mol. Its IUPAC name is 1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methyliminoprop-1-enoxy]ethyl 2-methoxyacetate.

Molecular Properties

• Compound Name: 1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methyliminoprop-1-enoxy]ethyl 2-methoxyacetate
• PubChem CID: 155243255
• Molecular Formula: C25H34ClN3O4
• Molecular Weight: 476.02 g/mol
• Exact Mass: 475.22
• IUPAC Name: 1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methyliminoprop-1-enoxy]ethyl 2-methoxyacetate
• SMILES: CCn1nc(C)c(Cl)c1/C(OC(C)OC(=O)COC)=C(\C=N\C)c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C25H34ClN3O4/c1-9-29-23(22(26)16(2)28-29)24(33-17(3)32-21(30)15-31-8)20(14-27-7)18-10-12-19(13-11-18)25(4,5)6/h10-14,17H,9,15H2,1-8H3/b24-20-,27-14+
• InChIKey: ZMEWGEUSLMLBGH-FTDWLFOTSA-N
• XLogP: 5.28
• TPSA: 74.94 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.02
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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)-3-methyliminoprop-1-enoxy]ethyl 2-methoxyacetate?

The IUPAC name of 1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methyliminoprop-1-enoxy]ethyl 2-methoxyacetate (CID 155243255) is 1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methyliminoprop-1-enoxy]ethyl 2-methoxyacetate.

What is the SMILES notation for 1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methyliminoprop-1-enoxy]ethyl 2-methoxyacetate?

The canonical SMILES for 1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methyliminoprop-1-enoxy]ethyl 2-methoxyacetate is CCn1nc(C)c(Cl)c1/C(OC(C)OC(=O)COC)=C(\C=N\C)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)-3-methyliminoprop-1-enoxy]ethyl 2-methoxyacetate?

The InChIKey is ZMEWGEUSLMLBGH-FTDWLFOTSA-N. The full InChI is InChI=1S/C25H34ClN3O4/c1-9-29-23(22(26)16(2)28-29)24(33-17(3)32-21(30)15-31-8)20(14-27-7)18-10-12-19(13-11-18)25(4,5)6/h10-14,17H,9,15H2,1-8H3/b24-20-,27-14+.

What are the key properties of 1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methyliminoprop-1-enoxy]ethyl 2-methoxyacetate?

1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methyliminoprop-1-enoxy]ethyl 2-methoxyacetate has a molecular weight of 476.02 g/mol, XLogP of 5.28, 9 rotatable bonds, 0 hydrogen bond donors, and 7 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)-3-methyliminoprop-1-enoxy]ethyl 2-methoxyacetate is sourced from PubChem (CID 155243255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).