2-[(5E)-3-cyano-4-methyl-5-[[3-(3-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-pyridinyl]ethyl acetate

C31H28N4O5 — CID 19113435

About 2-[(5E)-3-cyano-4-methyl-5-[[3-(3-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-pyridinyl]ethyl acetate

2-[(5E)-3-cyano-4-methyl-5-[[3-(3-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-pyridinyl]ethyl acetate (PubChem CID 19113435) has the molecular formula C31H28N4O5 and a molecular weight of 536.59 g/mol. Its IUPAC name is 2-[(5E)-3-cyano-4-methyl-5-[[3-(3-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-pyridinyl]ethyl acetate.

Molecular Properties

• Compound Name: 2-[(5E)-3-cyano-4-methyl-5-[[3-(3-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-pyridinyl]ethyl acetate
• PubChem CID: 19113435
• Molecular Formula: C31H28N4O5
• Molecular Weight: 536.59 g/mol
• Exact Mass: 536.21
• IUPAC Name: 2-[(5E)-3-cyano-4-methyl-5-[[3-(3-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-pyridinyl]ethyl acetate
• SMILES: C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/C(=O)N(CCOC(C)=O)C(=O)C(C#N)=C2C)cc1C
• InChI: InChI=1S/C31H28N4O5/c1-5-14-40-28-12-11-23(16-20(28)2)29-24(19-35(33-29)25-9-7-6-8-10-25)17-26-21(3)27(18-32)31(38)34(30(26)37)13-15-39-22(4)36/h5-12,16-17,19H,1,13-15H2,2-4H3/b26-17+
• InChIKey: ZKXMYYDDZNTPMW-YZSQISJMSA-N
• XLogP: 4.57
• TPSA: 114.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.59
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyano_pyridone_C(11)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[(5E)-3-cyano-4-methyl-5-[[3-(3-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-pyridinyl]ethyl acetate?

The IUPAC name of 2-[(5E)-3-cyano-4-methyl-5-[[3-(3-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-pyridinyl]ethyl acetate (CID 19113435) is 2-[(5E)-3-cyano-4-methyl-5-[[3-(3-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-pyridinyl]ethyl acetate.

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

The canonical SMILES for 2-[(5E)-3-cyano-4-methyl-5-[[3-(3-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-pyridinyl]ethyl acetate is C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/C(=O)N(CCOC(C)=O)C(=O)C(C#N)=C2C)cc1C.

What is the InChIKey of 2-[(5E)-3-cyano-4-methyl-5-[[3-(3-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-pyridinyl]ethyl acetate?

The InChIKey is ZKXMYYDDZNTPMW-YZSQISJMSA-N. The full InChI is InChI=1S/C31H28N4O5/c1-5-14-40-28-12-11-23(16-20(28)2)29-24(19-35(33-29)25-9-7-6-8-10-25)17-26-21(3)27(18-32)31(38)34(30(26)37)13-15-39-22(4)36/h5-12,16-17,19H,1,13-15H2,2-4H3/b26-17+.

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

2-[(5E)-3-cyano-4-methyl-5-[[3-(3-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-pyridinyl]ethyl acetate has a molecular weight of 536.59 g/mol, XLogP of 4.57, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-3-cyano-4-methyl-5-[[3-(3-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-pyridinyl]ethyl acetate is sourced from PubChem (CID 19113435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).