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

C29H25N5O7 — CID 19113564

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

3-[(5E)-3-cyano-5-[[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]propyl acetate (PubChem CID 19113564) has the molecular formula C29H25N5O7 and a molecular weight of 555.55 g/mol. Its IUPAC name is 3-[(5E)-3-cyano-5-[[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]propyl acetate.

Molecular Properties

• Compound Name: 3-[(5E)-3-cyano-5-[[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]propyl acetate
• PubChem CID: 19113564
• Molecular Formula: C29H25N5O7
• Molecular Weight: 555.55 g/mol
• Exact Mass: 555.18
• IUPAC Name: 3-[(5E)-3-cyano-5-[[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]propyl acetate
• SMILES: COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/C(=O)N(CCCOC(C)=O)C(=O)C(C#N)=C2C)cc1[N+](=O)[O-]
• InChI: InChI=1S/C29H25N5O7/c1-18-23(28(36)32(29(37)24(18)16-30)12-7-13-41-19(2)35)14-21-17-33(22-8-5-4-6-9-22)31-27(21)20-10-11-26(40-3)25(15-20)34(38)39/h4-6,8-11,14-15,17H,7,12-13H2,1-3H3/b23-14+
• InChIKey: OAGBFGQHNKEXPV-OEAKJJBVSA-N
• XLogP: 4.00
• TPSA: 157.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.55
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(5E)-3-cyano-5-[[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]propyl acetate?

The IUPAC name of 3-[(5E)-3-cyano-5-[[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]propyl acetate (CID 19113564) is 3-[(5E)-3-cyano-5-[[3-(4-methoxy-3-nitrophenyl)-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-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]propyl acetate?

The canonical SMILES for 3-[(5E)-3-cyano-5-[[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]propyl acetate is COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/C(=O)N(CCCOC(C)=O)C(=O)C(C#N)=C2C)cc1[N+](=O)[O-].

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

The InChIKey is OAGBFGQHNKEXPV-OEAKJJBVSA-N. The full InChI is InChI=1S/C29H25N5O7/c1-18-23(28(36)32(29(37)24(18)16-30)12-7-13-41-19(2)35)14-21-17-33(22-8-5-4-6-9-22)31-27(21)20-10-11-26(40-3)25(15-20)34(38)39/h4-6,8-11,14-15,17H,7,12-13H2,1-3H3/b23-14+.

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

3-[(5E)-3-cyano-5-[[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]propyl acetate has a molecular weight of 555.55 g/mol, XLogP of 4.00, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5E)-3-cyano-5-[[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]propyl acetate is sourced from PubChem (CID 19113564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).