[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]methyl pentyl carbonate

C25H32ClN3O4 — CID 155243770

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

[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]methyl pentyl carbonate (PubChem CID 155243770) has the molecular formula C25H32ClN3O4 and a molecular weight of 474.00 g/mol. Its IUPAC name is [(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]methyl pentyl carbonate.

Molecular Properties

• Compound Name: [(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]methyl pentyl carbonate
• PubChem CID: 155243770
• Molecular Formula: C25H32ClN3O4
• Molecular Weight: 474.00 g/mol
• Exact Mass: 473.21
• IUPAC Name: [(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]methyl pentyl carbonate
• SMILES: CCCCCOC(=O)OCO/C(=C(/C#N)c1ccc(C(C)(C)C)cc1)c1c(Cl)c(C)nn1C
• InChI: InChI=1S/C25H32ClN3O4/c1-7-8-9-14-31-24(30)33-16-32-23(22-21(26)17(2)28-29(22)6)20(15-27)18-10-12-19(13-11-18)25(3,4)5/h10-13H,7-9,14,16H2,1-6H3/b23-20-
• InChIKey: WQIXZCUDGPASIA-ATJXCDBQSA-N
• XLogP: 6.39
• TPSA: 86.37 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.00
LogP ≤ 5	6.39
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)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]methyl pentyl carbonate?

The IUPAC name of [(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]methyl pentyl carbonate (CID 155243770) is [(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]methyl pentyl carbonate.

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

The canonical SMILES for [(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]methyl pentyl carbonate is CCCCCOC(=O)OCO/C(=C(/C#N)c1ccc(C(C)(C)C)cc1)c1c(Cl)c(C)nn1C.

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

The InChIKey is WQIXZCUDGPASIA-ATJXCDBQSA-N. The full InChI is InChI=1S/C25H32ClN3O4/c1-7-8-9-14-31-24(30)33-16-32-23(22-21(26)17(2)28-29(22)6)20(15-27)18-10-12-19(13-11-18)25(3,4)5/h10-13H,7-9,14,16H2,1-6H3/b23-20-.

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

[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]methyl pentyl carbonate has a molecular weight of 474.00 g/mol, XLogP of 6.39, 9 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)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]methyl pentyl carbonate is sourced from PubChem (CID 155243770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).