(5E)-5-[[3-(4-butoxy-3-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile

C29H27FN4O3 — CID 19109573

About (5E)-5-[[3-(4-butoxy-3-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile

(5E)-5-[[3-(4-butoxy-3-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile (PubChem CID 19109573) has the molecular formula C29H27FN4O3 and a molecular weight of 498.56 g/mol. Its IUPAC name is (5E)-5-[[3-(4-butoxy-3-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: (5E)-5-[[3-(4-butoxy-3-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile
• PubChem CID: 19109573
• Molecular Formula: C29H27FN4O3
• Molecular Weight: 498.56 g/mol
• Exact Mass: 498.21
• IUPAC Name: (5E)-5-[[3-(4-butoxy-3-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile
• SMILES: CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/C(=O)N(CC)C(=O)C(C#N)=C2C)cc1F
• InChI: InChI=1S/C29H27FN4O3/c1-4-6-14-37-26-13-12-20(16-25(26)30)27-21(18-34(32-27)22-10-8-7-9-11-22)15-23-19(3)24(17-31)29(36)33(5-2)28(23)35/h7-13,15-16,18H,4-6,14H2,1-3H3/b23-15+
• InChIKey: XCNOBLAOOYMMJP-HZHRSRAPSA-N
• XLogP: 5.47
• TPSA: 88.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.56
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 (5E)-5-[[3-(4-butoxy-3-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile?

The IUPAC name of (5E)-5-[[3-(4-butoxy-3-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile (CID 19109573) is (5E)-5-[[3-(4-butoxy-3-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile.

What is the SMILES notation for (5E)-5-[[3-(4-butoxy-3-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile?

The canonical SMILES for (5E)-5-[[3-(4-butoxy-3-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile is CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/C(=O)N(CC)C(=O)C(C#N)=C2C)cc1F.

What is the InChIKey of (5E)-5-[[3-(4-butoxy-3-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile?

The InChIKey is XCNOBLAOOYMMJP-HZHRSRAPSA-N. The full InChI is InChI=1S/C29H27FN4O3/c1-4-6-14-37-26-13-12-20(16-25(26)30)27-21(18-34(32-27)22-10-8-7-9-11-22)15-23-19(3)24(17-31)29(36)33(5-2)28(23)35/h7-13,15-16,18H,4-6,14H2,1-3H3/b23-15+.

What are the key properties of (5E)-5-[[3-(4-butoxy-3-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile?

(5E)-5-[[3-(4-butoxy-3-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 498.56 g/mol, XLogP of 5.47, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-(4-butoxy-3-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 19109573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).