2-[2-[(5E)-3-cyano-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-1-pyridinyl]ethoxy]ethyl acetate

C32H32N4O6 — CID 19113717

About 2-[2-[(5E)-3-cyano-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-1-pyridinyl]ethoxy]ethyl acetate

2-[2-[(5E)-3-cyano-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-1-pyridinyl]ethoxy]ethyl acetate (PubChem CID 19113717) has the molecular formula C32H32N4O6 and a molecular weight of 568.63 g/mol. Its IUPAC name is 2-[2-[(5E)-3-cyano-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-1-pyridinyl]ethoxy]ethyl acetate.

Molecular Properties

• Compound Name: 2-[2-[(5E)-3-cyano-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-1-pyridinyl]ethoxy]ethyl acetate
• PubChem CID: 19113717
• Molecular Formula: C32H32N4O6
• Molecular Weight: 568.63 g/mol
• Exact Mass: 568.23
• IUPAC Name: 2-[2-[(5E)-3-cyano-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-1-pyridinyl]ethoxy]ethyl acetate
• SMILES: CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/C(=O)N(CCOCCOC(C)=O)C(=O)C(C#N)=C2C)cc1
• InChI: InChI=1S/C32H32N4O6/c1-4-15-42-27-12-10-24(11-13-27)30-25(21-36(34-30)26-8-6-5-7-9-26)19-28-22(2)29(20-33)32(39)35(31(28)38)14-16-40-17-18-41-23(3)37/h5-13,19,21H,4,14-18H2,1-3H3/b28-19+
• InChIKey: BSQNUTJBWZAANC-TURZUDJPSA-N
• XLogP: 4.50
• TPSA: 123.75 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.63
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyano_pyridone_C(11)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5E)-3-cyano-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-1-pyridinyl]ethoxy]ethyl acetate?

The IUPAC name of 2-[2-[(5E)-3-cyano-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-1-pyridinyl]ethoxy]ethyl acetate (CID 19113717) is 2-[2-[(5E)-3-cyano-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-1-pyridinyl]ethoxy]ethyl acetate.

What is the SMILES notation for 2-[2-[(5E)-3-cyano-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-1-pyridinyl]ethoxy]ethyl acetate?

The canonical SMILES for 2-[2-[(5E)-3-cyano-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-1-pyridinyl]ethoxy]ethyl acetate is CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/C(=O)N(CCOCCOC(C)=O)C(=O)C(C#N)=C2C)cc1.

What is the InChIKey of 2-[2-[(5E)-3-cyano-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-1-pyridinyl]ethoxy]ethyl acetate?

The InChIKey is BSQNUTJBWZAANC-TURZUDJPSA-N. The full InChI is InChI=1S/C32H32N4O6/c1-4-15-42-27-12-10-24(11-13-27)30-25(21-36(34-30)26-8-6-5-7-9-26)19-28-22(2)29(20-33)32(39)35(31(28)38)14-16-40-17-18-41-23(3)37/h5-13,19,21H,4,14-18H2,1-3H3/b28-19+.

What are the key properties of 2-[2-[(5E)-3-cyano-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-1-pyridinyl]ethoxy]ethyl acetate?

2-[2-[(5E)-3-cyano-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-1-pyridinyl]ethoxy]ethyl acetate has a molecular weight of 568.63 g/mol, XLogP of 4.50, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(5E)-3-cyano-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-1-pyridinyl]ethoxy]ethyl acetate is sourced from PubChem (CID 19113717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).