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

C36H34N4O4 — CID 19112886

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

(5E)-5-[[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-[(4-methoxyphenyl)methyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile (PubChem CID 19112886) has the molecular formula C36H34N4O4 and a molecular weight of 586.69 g/mol. Its IUPAC name is (5E)-5-[[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-[(4-methoxyphenyl)methyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: (5E)-5-[[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-[(4-methoxyphenyl)methyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile
• PubChem CID: 19112886
• Molecular Formula: C36H34N4O4
• Molecular Weight: 586.69 g/mol
• Exact Mass: 586.26
• IUPAC Name: (5E)-5-[[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-[(4-methoxyphenyl)methyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile
• SMILES: CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/C(=O)N(Cc3ccc(OC)cc3)C(=O)C(C#N)=C2C)c(C)c1
• InChI: InChI=1S/C36H34N4O4/c1-5-6-18-44-30-16-17-31(24(2)19-30)34-27(23-40(38-34)28-10-8-7-9-11-28)20-32-25(3)33(21-37)36(42)39(35(32)41)22-26-12-14-29(43-4)15-13-26/h7-17,19-20,23H,5-6,18,22H2,1-4H3/b32-20+
• InChIKey: HZTJIFGGOPNTLC-UZWMFBFFSA-N
• XLogP: 6.83
• TPSA: 97.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.69
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-[(4-methoxyphenyl)methyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile?

The IUPAC name of (5E)-5-[[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-[(4-methoxyphenyl)methyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile (CID 19112886) is (5E)-5-[[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-[(4-methoxyphenyl)methyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile.

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

The canonical SMILES for (5E)-5-[[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-[(4-methoxyphenyl)methyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile is CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/C(=O)N(Cc3ccc(OC)cc3)C(=O)C(C#N)=C2C)c(C)c1.

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

The InChIKey is HZTJIFGGOPNTLC-UZWMFBFFSA-N. The full InChI is InChI=1S/C36H34N4O4/c1-5-6-18-44-30-16-17-31(24(2)19-30)34-27(23-40(38-34)28-10-8-7-9-11-28)20-32-25(3)33(21-37)36(42)39(35(32)41)22-26-12-14-29(43-4)15-13-26/h7-17,19-20,23H,5-6,18,22H2,1-4H3/b32-20+.

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

(5E)-5-[[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-[(4-methoxyphenyl)methyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 586.69 g/mol, XLogP of 6.83, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-[(4-methoxyphenyl)methyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 19112886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).