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

C27H39N3O4 — CID 155243308

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

[(E)-2-(4-tert-butylphenyl)-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)-3-methyliminoprop-1-enoxy]methyl 2-methylpropyl carbonate (PubChem CID 155243308) 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-methyliminoprop-1-enoxy]methyl 2-methylpropyl carbonate.

Molecular Properties

• Compound Name: [(E)-2-(4-tert-butylphenyl)-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)-3-methyliminoprop-1-enoxy]methyl 2-methylpropyl carbonate
• PubChem CID: 155243308
• 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-methyliminoprop-1-enoxy]methyl 2-methylpropyl carbonate
• SMILES: CCn1nc(C)c(C)c1/C(OCOC(=O)OCC(C)C)=C(\C=N\C)c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C27H39N3O4/c1-10-30-24(19(4)20(5)29-30)25(33-17-34-26(31)32-16-18(2)3)23(15-28-9)21-11-13-22(14-12-21)27(6,7)8/h11-15,18H,10,16-17H2,1-9H3/b25-23-,28-15+
• InChIKey: IRGMCGGSOKTSGE-VYFPCMIQSA-N
• XLogP: 6.17
• TPSA: 74.94 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.63
LogP ≤ 5	6.17
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'}, {'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-methyliminoprop-1-enoxy]methyl 2-methylpropyl carbonate?

The IUPAC name of [(E)-2-(4-tert-butylphenyl)-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)-3-methyliminoprop-1-enoxy]methyl 2-methylpropyl carbonate (CID 155243308) is [(E)-2-(4-tert-butylphenyl)-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)-3-methyliminoprop-1-enoxy]methyl 2-methylpropyl carbonate.

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

The canonical SMILES for [(E)-2-(4-tert-butylphenyl)-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)-3-methyliminoprop-1-enoxy]methyl 2-methylpropyl carbonate is CCn1nc(C)c(C)c1/C(OCOC(=O)OCC(C)C)=C(\C=N\C)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-methyliminoprop-1-enoxy]methyl 2-methylpropyl carbonate?

The InChIKey is IRGMCGGSOKTSGE-VYFPCMIQSA-N. The full InChI is InChI=1S/C27H39N3O4/c1-10-30-24(19(4)20(5)29-30)25(33-17-34-26(31)32-16-18(2)3)23(15-28-9)21-11-13-22(14-12-21)27(6,7)8/h11-15,18H,10,16-17H2,1-9H3/b25-23-,28-15+.

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

[(E)-2-(4-tert-butylphenyl)-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)-3-methyliminoprop-1-enoxy]methyl 2-methylpropyl carbonate has a molecular weight of 469.63 g/mol, XLogP of 6.17, 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-(2-ethyl-4,5-dimethylpyrazol-3-yl)-3-methyliminoprop-1-enoxy]methyl 2-methylpropyl carbonate is sourced from PubChem (CID 155243308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).