(5E)-1-(furan-2-ylmethyl)-5-[[3-(4-hexoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile

C34H32N4O4 — CID 19111474

About (5E)-1-(furan-2-ylmethyl)-5-[[3-(4-hexoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile

(5E)-1-(furan-2-ylmethyl)-5-[[3-(4-hexoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile (PubChem CID 19111474) has the molecular formula C34H32N4O4 and a molecular weight of 560.65 g/mol. Its IUPAC name is (5E)-1-(furan-2-ylmethyl)-5-[[3-(4-hexoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: (5E)-1-(furan-2-ylmethyl)-5-[[3-(4-hexoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
• PubChem CID: 19111474
• Molecular Formula: C34H32N4O4
• Molecular Weight: 560.65 g/mol
• Exact Mass: 560.24
• IUPAC Name: (5E)-1-(furan-2-ylmethyl)-5-[[3-(4-hexoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
• SMILES: CCCCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/C(=O)N(Cc3ccco3)C(=O)C(C#N)=C2C)cc1
• InChI: InChI=1S/C34H32N4O4/c1-3-4-5-9-18-41-28-16-14-25(15-17-28)32-26(22-38(36-32)27-11-7-6-8-12-27)20-30-24(2)31(21-35)34(40)37(33(30)39)23-29-13-10-19-42-29/h6-8,10-17,19-20,22H,3-5,9,18,23H2,1-2H3/b30-20+
• InChIKey: NAWDYTQUMCTDSA-TWKHWXDSSA-N
• XLogP: 6.88
• TPSA: 101.36 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.65
LogP ≤ 5	6.88
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)-1-(furan-2-ylmethyl)-5-[[3-(4-hexoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?

The IUPAC name of (5E)-1-(furan-2-ylmethyl)-5-[[3-(4-hexoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile (CID 19111474) is (5E)-1-(furan-2-ylmethyl)-5-[[3-(4-hexoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile.

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

The canonical SMILES for (5E)-1-(furan-2-ylmethyl)-5-[[3-(4-hexoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile is CCCCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/C(=O)N(Cc3ccco3)C(=O)C(C#N)=C2C)cc1.

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

The InChIKey is NAWDYTQUMCTDSA-TWKHWXDSSA-N. The full InChI is InChI=1S/C34H32N4O4/c1-3-4-5-9-18-41-28-16-14-25(15-17-28)32-26(22-38(36-32)27-11-7-6-8-12-27)20-30-24(2)31(21-35)34(40)37(33(30)39)23-29-13-10-19-42-29/h6-8,10-17,19-20,22H,3-5,9,18,23H2,1-2H3/b30-20+.

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

(5E)-1-(furan-2-ylmethyl)-5-[[3-(4-hexoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 560.65 g/mol, XLogP of 6.88, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-(furan-2-ylmethyl)-5-[[3-(4-hexoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 19111474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).