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

C30H26N4O5 — CID 19113456

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

2-[(5E)-3-cyano-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-1-pyridinyl]ethyl acetate (PubChem CID 19113456) has the molecular formula C30H26N4O5 and a molecular weight of 522.56 g/mol. Its IUPAC name is 2-[(5E)-3-cyano-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-1-pyridinyl]ethyl acetate.

Molecular Properties

• Compound Name: 2-[(5E)-3-cyano-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-1-pyridinyl]ethyl acetate
• PubChem CID: 19113456
• Molecular Formula: C30H26N4O5
• Molecular Weight: 522.56 g/mol
• Exact Mass: 522.19
• IUPAC Name: 2-[(5E)-3-cyano-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-1-pyridinyl]ethyl acetate
• SMILES: C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/C(=O)N(CCOC(C)=O)C(=O)C(C#N)=C2C)cc1
• InChI: InChI=1S/C30H26N4O5/c1-4-15-39-25-12-10-22(11-13-25)28-23(19-34(32-28)24-8-6-5-7-9-24)17-26-20(2)27(18-31)30(37)33(29(26)36)14-16-38-21(3)35/h4-13,17,19H,1,14-16H2,2-3H3/b26-17+
• InChIKey: DUFPLANUDGTWPF-YZSQISJMSA-N
• XLogP: 4.26
• TPSA: 114.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.56
LogP ≤ 5	4.26
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-2,6-dioxo-5-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-1-pyridinyl]ethyl acetate?

The IUPAC name of 2-[(5E)-3-cyano-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-1-pyridinyl]ethyl acetate (CID 19113456) is 2-[(5E)-3-cyano-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-1-pyridinyl]ethyl acetate.

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

The canonical SMILES for 2-[(5E)-3-cyano-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-1-pyridinyl]ethyl acetate is C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/C(=O)N(CCOC(C)=O)C(=O)C(C#N)=C2C)cc1.

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

The InChIKey is DUFPLANUDGTWPF-YZSQISJMSA-N. The full InChI is InChI=1S/C30H26N4O5/c1-4-15-39-25-12-10-22(11-13-25)28-23(19-34(32-28)24-8-6-5-7-9-24)17-26-20(2)27(18-31)30(37)33(29(26)36)14-16-38-21(3)35/h4-13,17,19H,1,14-16H2,2-3H3/b26-17+.

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

2-[(5E)-3-cyano-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-1-pyridinyl]ethyl acetate has a molecular weight of 522.56 g/mol, XLogP of 4.26, 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-2,6-dioxo-5-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-1-pyridinyl]ethyl acetate is sourced from PubChem (CID 19113456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).