1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenoxy]ethyl 2-methylsulfanylethyl carbonate

C25H33N3O4S — CID 155243952

About 1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenoxy]ethyl 2-methylsulfanylethyl carbonate

1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenoxy]ethyl 2-methylsulfanylethyl carbonate (PubChem CID 155243952) has the molecular formula C25H33N3O4S and a molecular weight of 471.62 g/mol. Its IUPAC name is 1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenoxy]ethyl 2-methylsulfanylethyl carbonate.

Molecular Properties

• Compound Name: 1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenoxy]ethyl 2-methylsulfanylethyl carbonate
• PubChem CID: 155243952
• Molecular Formula: C25H33N3O4S
• Molecular Weight: 471.62 g/mol
• Exact Mass: 471.22
• IUPAC Name: 1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenoxy]ethyl 2-methylsulfanylethyl carbonate
• SMILES: CCn1nc(C)cc1/C(OC(C)OC(=O)OCCSC)=C(\C#N)c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C25H33N3O4S/c1-8-28-22(15-17(2)27-28)23(31-18(3)32-24(29)30-13-14-33-7)21(16-26)19-9-11-20(12-10-19)25(4,5)6/h9-12,15,18H,8,13-14H2,1-7H3/b23-21-
• InChIKey: CWUSEYBADRLEKX-LNVKXUELSA-N
• XLogP: 5.78
• TPSA: 86.37 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.62
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenoxy]ethyl 2-methylsulfanylethyl carbonate?

The IUPAC name of 1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenoxy]ethyl 2-methylsulfanylethyl carbonate (CID 155243952) is 1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenoxy]ethyl 2-methylsulfanylethyl carbonate.

What is the SMILES notation for 1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenoxy]ethyl 2-methylsulfanylethyl carbonate?

The canonical SMILES for 1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenoxy]ethyl 2-methylsulfanylethyl carbonate is CCn1nc(C)cc1/C(OC(C)OC(=O)OCCSC)=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-5-methylpyrazol-3-yl)ethenoxy]ethyl 2-methylsulfanylethyl carbonate?

The InChIKey is CWUSEYBADRLEKX-LNVKXUELSA-N. The full InChI is InChI=1S/C25H33N3O4S/c1-8-28-22(15-17(2)27-28)23(31-18(3)32-24(29)30-13-14-33-7)21(16-26)19-9-11-20(12-10-19)25(4,5)6/h9-12,15,18H,8,13-14H2,1-7H3/b23-21-.

What are the key properties of 1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenoxy]ethyl 2-methylsulfanylethyl carbonate?

1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenoxy]ethyl 2-methylsulfanylethyl carbonate has a molecular weight of 471.62 g/mol, XLogP of 5.78, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenoxy]ethyl 2-methylsulfanylethyl carbonate is sourced from PubChem (CID 155243952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).