[(E)-2-(2H-azirin-2-yl)-2-(4-tert-butylphenyl)-1-(2,5-dimethylpyrazol-3-yl)ethenoxy]methyl 2-methylbutyl carbonate

C26H35N3O4 — CID 155243141

About [(E)-2-(2H-azirin-2-yl)-2-(4-tert-butylphenyl)-1-(2,5-dimethylpyrazol-3-yl)ethenoxy]methyl 2-methylbutyl carbonate

[(E)-2-(2H-azirin-2-yl)-2-(4-tert-butylphenyl)-1-(2,5-dimethylpyrazol-3-yl)ethenoxy]methyl 2-methylbutyl carbonate (PubChem CID 155243141) has the molecular formula C26H35N3O4 and a molecular weight of 453.58 g/mol. Its IUPAC name is [(E)-2-(2H-azirin-2-yl)-2-(4-tert-butylphenyl)-1-(2,5-dimethylpyrazol-3-yl)ethenoxy]methyl 2-methylbutyl carbonate.

Molecular Properties

• Compound Name: [(E)-2-(2H-azirin-2-yl)-2-(4-tert-butylphenyl)-1-(2,5-dimethylpyrazol-3-yl)ethenoxy]methyl 2-methylbutyl carbonate
• PubChem CID: 155243141
• Molecular Formula: C26H35N3O4
• Molecular Weight: 453.58 g/mol
• Exact Mass: 453.26
• IUPAC Name: [(E)-2-(2H-azirin-2-yl)-2-(4-tert-butylphenyl)-1-(2,5-dimethylpyrazol-3-yl)ethenoxy]methyl 2-methylbutyl carbonate
• SMILES: CCC(C)COC(=O)OCO/C(=C(\c1ccc(C(C)(C)C)cc1)C1C=N1)c1cc(C)nn1C
• InChI: InChI=1S/C26H35N3O4/c1-8-17(2)15-31-25(30)33-16-32-24(22-13-18(3)28-29(22)7)23(21-14-27-21)19-9-11-20(12-10-19)26(4,5)6/h9-14,17,21H,8,15-16H2,1-7H3/b24-23+
• InChIKey: GDERFEUUCCMBAR-WCWDXBQESA-N
• XLogP: 5.52
• 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	453.58
LogP ≤ 5	5.52
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'}

Frequently Asked Questions

What is the IUPAC name of [(E)-2-(2H-azirin-2-yl)-2-(4-tert-butylphenyl)-1-(2,5-dimethylpyrazol-3-yl)ethenoxy]methyl 2-methylbutyl carbonate?

The IUPAC name of [(E)-2-(2H-azirin-2-yl)-2-(4-tert-butylphenyl)-1-(2,5-dimethylpyrazol-3-yl)ethenoxy]methyl 2-methylbutyl carbonate (CID 155243141) is [(E)-2-(2H-azirin-2-yl)-2-(4-tert-butylphenyl)-1-(2,5-dimethylpyrazol-3-yl)ethenoxy]methyl 2-methylbutyl carbonate.

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

The canonical SMILES for [(E)-2-(2H-azirin-2-yl)-2-(4-tert-butylphenyl)-1-(2,5-dimethylpyrazol-3-yl)ethenoxy]methyl 2-methylbutyl carbonate is CCC(C)COC(=O)OCO/C(=C(\c1ccc(C(C)(C)C)cc1)C1C=N1)c1cc(C)nn1C.

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

The InChIKey is GDERFEUUCCMBAR-WCWDXBQESA-N. The full InChI is InChI=1S/C26H35N3O4/c1-8-17(2)15-31-25(30)33-16-32-24(22-13-18(3)28-29(22)7)23(21-14-27-21)19-9-11-20(12-10-19)26(4,5)6/h9-14,17,21H,8,15-16H2,1-7H3/b24-23+.

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

[(E)-2-(2H-azirin-2-yl)-2-(4-tert-butylphenyl)-1-(2,5-dimethylpyrazol-3-yl)ethenoxy]methyl 2-methylbutyl carbonate has a molecular weight of 453.58 g/mol, XLogP of 5.52, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-2-(2H-azirin-2-yl)-2-(4-tert-butylphenyl)-1-(2,5-dimethylpyrazol-3-yl)ethenoxy]methyl 2-methylbutyl carbonate is sourced from PubChem (CID 155243141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).