[(E)-2-(4-tert-butylphenyl)-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)-3-iminoprop-1-enoxy]methyl 3-methylbutyl carbonate

C27H39N3O4 — CID 155243383

About [(E)-2-(4-tert-butylphenyl)-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)-3-iminoprop-1-enoxy]methyl 3-methylbutyl carbonate

[(E)-2-(4-tert-butylphenyl)-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)-3-iminoprop-1-enoxy]methyl 3-methylbutyl carbonate (PubChem CID 155243383) has the molecular formula C27H39N3O4 and a molecular weight of 469.63 g/mol. Its IUPAC name is [(E)-2-(4-tert-butylphenyl)-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)-3-iminoprop-1-enoxy]methyl 3-methylbutyl carbonate.

Molecular Properties

• Compound Name: [(E)-2-(4-tert-butylphenyl)-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)-3-iminoprop-1-enoxy]methyl 3-methylbutyl carbonate
• PubChem CID: 155243383
• Molecular Formula: C27H39N3O4
• Molecular Weight: 469.63 g/mol
• Exact Mass: 469.29
• IUPAC Name: [(E)-2-(4-tert-butylphenyl)-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)-3-iminoprop-1-enoxy]methyl 3-methylbutyl carbonate
• SMILES: [H]/N=C/C(=C(/OCOC(=O)OCCC(C)C)c1c(C)c(C)nn1CC)c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C27H39N3O4/c1-9-30-24(19(4)20(5)29-30)25(33-17-34-26(31)32-15-14-18(2)3)23(16-28)21-10-12-22(13-11-21)27(6,7)8/h10-13,16,18,28H,9,14-15,17H2,1-8H3/b25-23-,28-16+
• InChIKey: SNDVPBJNECSBQQ-XLFVIZOISA-N
• XLogP: 6.51
• TPSA: 86.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.63
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	1
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 [(E)-2-(4-tert-butylphenyl)-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)-3-iminoprop-1-enoxy]methyl 3-methylbutyl carbonate?

The IUPAC name of [(E)-2-(4-tert-butylphenyl)-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)-3-iminoprop-1-enoxy]methyl 3-methylbutyl carbonate (CID 155243383) is [(E)-2-(4-tert-butylphenyl)-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)-3-iminoprop-1-enoxy]methyl 3-methylbutyl carbonate.

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

The canonical SMILES for [(E)-2-(4-tert-butylphenyl)-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)-3-iminoprop-1-enoxy]methyl 3-methylbutyl carbonate is [H]/N=C/C(=C(/OCOC(=O)OCCC(C)C)c1c(C)c(C)nn1CC)c1ccc(C(C)(C)C)cc1.

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

The InChIKey is SNDVPBJNECSBQQ-XLFVIZOISA-N. The full InChI is InChI=1S/C27H39N3O4/c1-9-30-24(19(4)20(5)29-30)25(33-17-34-26(31)32-15-14-18(2)3)23(16-28)21-10-12-22(13-11-21)27(6,7)8/h10-13,16,18,28H,9,14-15,17H2,1-8H3/b25-23-,28-16+.

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

[(E)-2-(4-tert-butylphenyl)-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)-3-iminoprop-1-enoxy]methyl 3-methylbutyl carbonate has a molecular weight of 469.63 g/mol, XLogP of 6.51, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-2-(4-tert-butylphenyl)-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)-3-iminoprop-1-enoxy]methyl 3-methylbutyl carbonate is sourced from PubChem (CID 155243383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).