[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate

C24H25N3O4 — CID 7702649

About [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate

[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate (PubChem CID 7702649) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate.

Molecular Properties

• Compound Name: [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
• PubChem CID: 7702649
• Molecular Formula: C24H25N3O4
• Molecular Weight: 419.48 g/mol
• Exact Mass: 419.18
• IUPAC Name: [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
• SMILES: COc1ccccc1/C=C(/C(=O)OCC(=O)Nc1c(C)nn(C)c1C)c1ccccc1
• InChI: InChI=1S/C24H25N3O4/c1-16-23(17(2)27(3)26-16)25-22(28)15-31-24(29)20(18-10-6-5-7-11-18)14-19-12-8-9-13-21(19)30-4/h5-14H,15H2,1-4H3,(H,25,28)/b20-14+
• InChIKey: DXVZWRJUXNIGBZ-XSFVSMFZSA-N
• XLogP: 3.77
• TPSA: 82.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.48
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate?

The IUPAC name of [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate (CID 7702649) is [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate.

What is the SMILES notation for [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate?

The canonical SMILES for [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate is COc1ccccc1/C=C(/C(=O)OCC(=O)Nc1c(C)nn(C)c1C)c1ccccc1.

What is the InChIKey of [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate?

The InChIKey is DXVZWRJUXNIGBZ-XSFVSMFZSA-N. The full InChI is InChI=1S/C24H25N3O4/c1-16-23(17(2)27(3)26-16)25-22(28)15-31-24(29)20(18-10-6-5-7-11-18)14-19-12-8-9-13-21(19)30-4/h5-14H,15H2,1-4H3,(H,25,28)/b20-14+.

What are the key properties of [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate?

[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate has a molecular weight of 419.48 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate is sourced from PubChem (CID 7702649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).