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

C31H23N5O5 — CID 19112864

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

(5E)-1-[(4-methoxyphenyl)methyl]-4-methyl-5-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile (PubChem CID 19112864) has the molecular formula C31H23N5O5 and a molecular weight of 545.56 g/mol. Its IUPAC name is (5E)-1-[(4-methoxyphenyl)methyl]-4-methyl-5-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: (5E)-1-[(4-methoxyphenyl)methyl]-4-methyl-5-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile
• PubChem CID: 19112864
• Molecular Formula: C31H23N5O5
• Molecular Weight: 545.56 g/mol
• Exact Mass: 545.17
• IUPAC Name: (5E)-1-[(4-methoxyphenyl)methyl]-4-methyl-5-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile
• SMILES: COc1ccc(CN2C(=O)C(C#N)=C(C)/C(=C\c3cn(-c4ccccc4)nc3-c3ccc([N+](=O)[O-])cc3)C2=O)cc1
• InChI: InChI=1S/C31H23N5O5/c1-20-27(30(37)34(31(38)28(20)17-32)18-21-8-14-26(41-2)15-9-21)16-23-19-35(24-6-4-3-5-7-24)33-29(23)22-10-12-25(13-11-22)36(39)40/h3-16,19H,18H2,1-2H3/b27-16+
• InChIKey: YSLRGZUWJKQVMH-JVWAILMASA-N
• XLogP: 5.25
• TPSA: 131.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.56
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyano_pyridone_C(11)', '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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (5E)-1-[(4-methoxyphenyl)methyl]-4-methyl-5-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile (CID 19112864) is (5E)-1-[(4-methoxyphenyl)methyl]-4-methyl-5-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile.

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

The canonical SMILES for (5E)-1-[(4-methoxyphenyl)methyl]-4-methyl-5-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile is COc1ccc(CN2C(=O)C(C#N)=C(C)/C(=C\c3cn(-c4ccccc4)nc3-c3ccc([N+](=O)[O-])cc3)C2=O)cc1.

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

The InChIKey is YSLRGZUWJKQVMH-JVWAILMASA-N. The full InChI is InChI=1S/C31H23N5O5/c1-20-27(30(37)34(31(38)28(20)17-32)18-21-8-14-26(41-2)15-9-21)16-23-19-35(24-6-4-3-5-7-24)33-29(23)22-10-12-25(13-11-22)36(39)40/h3-16,19H,18H2,1-2H3/b27-16+.

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

(5E)-1-[(4-methoxyphenyl)methyl]-4-methyl-5-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 545.56 g/mol, XLogP of 5.25, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-[(4-methoxyphenyl)methyl]-4-methyl-5-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 19112864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).