[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]methyl pentyl carbonate

C27H37N3O4 — CID 155243304

About [(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]methyl pentyl carbonate

[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]methyl pentyl carbonate (PubChem CID 155243304) has the molecular formula C27H37N3O4 and a molecular weight of 467.61 g/mol. Its IUPAC name is [(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]methyl pentyl carbonate.

Molecular Properties

• Compound Name: [(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]methyl pentyl carbonate
• PubChem CID: 155243304
• Molecular Formula: C27H37N3O4
• Molecular Weight: 467.61 g/mol
• Exact Mass: 467.28
• IUPAC Name: [(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]methyl pentyl carbonate
• SMILES: CCCCCOC(=O)OCO/C(=C(/C#N)c1ccc(C(C)(C)C)cc1)c1c(C)c(C)nn1CC
• InChI: InChI=1S/C27H37N3O4/c1-8-10-11-16-32-26(31)34-18-33-25(24-19(3)20(4)29-30(24)9-2)23(17-28)21-12-14-22(15-13-21)27(5,6)7/h12-15H,8-11,16,18H2,1-7H3/b25-23-
• InChIKey: IWZPDNYQAGJNBR-BZZOAKBMSA-N
• XLogP: 6.53
• TPSA: 86.37 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.61
LogP ≤ 5	6.53
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': '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 [(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]methyl pentyl carbonate?

The IUPAC name of [(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]methyl pentyl carbonate (CID 155243304) is [(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]methyl pentyl carbonate.

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

The canonical SMILES for [(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]methyl pentyl carbonate is CCCCCOC(=O)OCO/C(=C(/C#N)c1ccc(C(C)(C)C)cc1)c1c(C)c(C)nn1CC.

What is the InChIKey of [(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]methyl pentyl carbonate?

The InChIKey is IWZPDNYQAGJNBR-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H37N3O4/c1-8-10-11-16-32-26(31)34-18-33-25(24-19(3)20(4)29-30(24)9-2)23(17-28)21-12-14-22(15-13-21)27(5,6)7/h12-15H,8-11,16,18H2,1-7H3/b25-23-.

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

[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]methyl pentyl carbonate has a molecular weight of 467.61 g/mol, XLogP of 6.53, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]methyl pentyl carbonate is sourced from PubChem (CID 155243304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).