ethyl 4-[4-[[4-[2-(benzylamino)-2-oxoethoxy]-3-bromo-5-methoxyphenyl]methylidene]-5-oxo-3-propylpyrazol-1-yl]benzoate

C32H32BrN3O6 — CID 71834115

About ethyl 4-[4-[[4-[2-(benzylamino)-2-oxoethoxy]-3-bromo-5-methoxyphenyl]methylidene]-5-oxo-3-propylpyrazol-1-yl]benzoate

ethyl 4-[4-[[4-[2-(benzylamino)-2-oxoethoxy]-3-bromo-5-methoxyphenyl]methylidene]-5-oxo-3-propylpyrazol-1-yl]benzoate (PubChem CID 71834115) has the molecular formula C32H32BrN3O6 and a molecular weight of 634.53 g/mol. Its IUPAC name is ethyl 4-[4-[[4-[2-(benzylamino)-2-oxoethoxy]-3-bromo-5-methoxyphenyl]methylidene]-5-oxo-3-propylpyrazol-1-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[4-[[4-[2-(benzylamino)-2-oxoethoxy]-3-bromo-5-methoxyphenyl]methylidene]-5-oxo-3-propylpyrazol-1-yl]benzoate
• PubChem CID: 71834115
• Molecular Formula: C32H32BrN3O6
• Molecular Weight: 634.53 g/mol
• Exact Mass: 633.15
• IUPAC Name: ethyl 4-[4-[[4-[2-(benzylamino)-2-oxoethoxy]-3-bromo-5-methoxyphenyl]methylidene]-5-oxo-3-propylpyrazol-1-yl]benzoate
• SMILES: CCCC1=NN(c2ccc(C(=O)OCC)cc2)C(=O)C1=Cc1cc(Br)c(OCC(=O)NCc2ccccc2)c(OC)c1
• InChI: InChI=1S/C32H32BrN3O6/c1-4-9-27-25(31(38)36(35-27)24-14-12-23(13-15-24)32(39)41-5-2)16-22-17-26(33)30(28(18-22)40-3)42-20-29(37)34-19-21-10-7-6-8-11-21/h6-8,10-18H,4-5,9,19-20H2,1-3H3,(H,34,37)
• InChIKey: ZGHBXQNUKJRGLO-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 106.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.53
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[[4-[2-(benzylamino)-2-oxoethoxy]-3-bromo-5-methoxyphenyl]methylidene]-5-oxo-3-propylpyrazol-1-yl]benzoate?

The IUPAC name of ethyl 4-[4-[[4-[2-(benzylamino)-2-oxoethoxy]-3-bromo-5-methoxyphenyl]methylidene]-5-oxo-3-propylpyrazol-1-yl]benzoate (CID 71834115) is ethyl 4-[4-[[4-[2-(benzylamino)-2-oxoethoxy]-3-bromo-5-methoxyphenyl]methylidene]-5-oxo-3-propylpyrazol-1-yl]benzoate.

What is the SMILES notation for ethyl 4-[4-[[4-[2-(benzylamino)-2-oxoethoxy]-3-bromo-5-methoxyphenyl]methylidene]-5-oxo-3-propylpyrazol-1-yl]benzoate?

The canonical SMILES for ethyl 4-[4-[[4-[2-(benzylamino)-2-oxoethoxy]-3-bromo-5-methoxyphenyl]methylidene]-5-oxo-3-propylpyrazol-1-yl]benzoate is CCCC1=NN(c2ccc(C(=O)OCC)cc2)C(=O)C1=Cc1cc(Br)c(OCC(=O)NCc2ccccc2)c(OC)c1.

What is the InChIKey of ethyl 4-[4-[[4-[2-(benzylamino)-2-oxoethoxy]-3-bromo-5-methoxyphenyl]methylidene]-5-oxo-3-propylpyrazol-1-yl]benzoate?

The InChIKey is ZGHBXQNUKJRGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32BrN3O6/c1-4-9-27-25(31(38)36(35-27)24-14-12-23(13-15-24)32(39)41-5-2)16-22-17-26(33)30(28(18-22)40-3)42-20-29(37)34-19-21-10-7-6-8-11-21/h6-8,10-18H,4-5,9,19-20H2,1-3H3,(H,34,37).

What are the key properties of ethyl 4-[4-[[4-[2-(benzylamino)-2-oxoethoxy]-3-bromo-5-methoxyphenyl]methylidene]-5-oxo-3-propylpyrazol-1-yl]benzoate?

ethyl 4-[4-[[4-[2-(benzylamino)-2-oxoethoxy]-3-bromo-5-methoxyphenyl]methylidene]-5-oxo-3-propylpyrazol-1-yl]benzoate has a molecular weight of 634.53 g/mol, XLogP of 5.92, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[4-[[4-[2-(benzylamino)-2-oxoethoxy]-3-bromo-5-methoxyphenyl]methylidene]-5-oxo-3-propylpyrazol-1-yl]benzoate is sourced from PubChem (CID 71834115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).