3-[(5E)-3-cyano-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]propyl acetate

C30H26N4O6 — CID 19113579

About 3-[(5E)-3-cyano-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]propyl acetate

3-[(5E)-3-cyano-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]propyl acetate (PubChem CID 19113579) has the molecular formula C30H26N4O6 and a molecular weight of 538.56 g/mol. Its IUPAC name is 3-[(5E)-3-cyano-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]propyl acetate.

Molecular Properties

• Compound Name: 3-[(5E)-3-cyano-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]propyl acetate
• PubChem CID: 19113579
• Molecular Formula: C30H26N4O6
• Molecular Weight: 538.56 g/mol
• Exact Mass: 538.19
• IUPAC Name: 3-[(5E)-3-cyano-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]propyl acetate
• SMILES: CC(=O)OCCCN1C(=O)C(C#N)=C(C)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCCO3)C1=O
• InChI: InChI=1S/C30H26N4O6/c1-19-24(29(36)33(30(37)25(19)17-31)11-6-12-38-20(2)35)15-22-18-34(23-7-4-3-5-8-23)32-28(22)21-9-10-26-27(16-21)40-14-13-39-26/h3-5,7-10,15-16,18H,6,11-14H2,1-2H3/b24-15+
• InChIKey: ZQVUJJREJVPMLX-BUVRLJJBSA-N
• XLogP: 3.86
• TPSA: 123.75 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.56
LogP ≤ 5	3.86
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 3-[(5E)-3-cyano-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]propyl acetate?

The IUPAC name of 3-[(5E)-3-cyano-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]propyl acetate (CID 19113579) is 3-[(5E)-3-cyano-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]propyl acetate.

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

The canonical SMILES for 3-[(5E)-3-cyano-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]propyl acetate is CC(=O)OCCCN1C(=O)C(C#N)=C(C)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCCO3)C1=O.

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

The InChIKey is ZQVUJJREJVPMLX-BUVRLJJBSA-N. The full InChI is InChI=1S/C30H26N4O6/c1-19-24(29(36)33(30(37)25(19)17-31)11-6-12-38-20(2)35)15-22-18-34(23-7-4-3-5-8-23)32-28(22)21-9-10-26-27(16-21)40-14-13-39-26/h3-5,7-10,15-16,18H,6,11-14H2,1-2H3/b24-15+.

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

3-[(5E)-3-cyano-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]propyl acetate has a molecular weight of 538.56 g/mol, XLogP of 3.86, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5E)-3-cyano-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]propyl acetate is sourced from PubChem (CID 19113579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).