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

C31H23ClN4O2 — CID 19113289

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

(5E)-1-[(2-chlorophenyl)methyl]-4-methyl-5-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile (PubChem CID 19113289) has the molecular formula C31H23ClN4O2 and a molecular weight of 519.00 g/mol. Its IUPAC name is (5E)-1-[(2-chlorophenyl)methyl]-4-methyl-5-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: (5E)-1-[(2-chlorophenyl)methyl]-4-methyl-5-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile
• PubChem CID: 19113289
• Molecular Formula: C31H23ClN4O2
• Molecular Weight: 519.00 g/mol
• Exact Mass: 518.15
• IUPAC Name: (5E)-1-[(2-chlorophenyl)methyl]-4-methyl-5-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile
• SMILES: CC1=C(C#N)C(=O)N(Cc2ccccc2Cl)C(=O)/C1=C/c1cn(-c2ccccc2)nc1-c1ccc(C)cc1
• InChI: InChI=1S/C31H23ClN4O2/c1-20-12-14-22(15-13-20)29-24(19-36(34-29)25-9-4-3-5-10-25)16-26-21(2)27(17-33)31(38)35(30(26)37)18-23-8-6-7-11-28(23)32/h3-16,19H,18H2,1-2H3/b26-16+
• InChIKey: YUXRHNPOLYICOZ-WGOQTCKBSA-N
• XLogP: 6.29
• TPSA: 78.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.00
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyano_pyridone_C(11)', '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-[(2-chlorophenyl)methyl]-4-methyl-5-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile?

The IUPAC name of (5E)-1-[(2-chlorophenyl)methyl]-4-methyl-5-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile (CID 19113289) is (5E)-1-[(2-chlorophenyl)methyl]-4-methyl-5-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile.

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

The canonical SMILES for (5E)-1-[(2-chlorophenyl)methyl]-4-methyl-5-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile is CC1=C(C#N)C(=O)N(Cc2ccccc2Cl)C(=O)/C1=C/c1cn(-c2ccccc2)nc1-c1ccc(C)cc1.

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

The InChIKey is YUXRHNPOLYICOZ-WGOQTCKBSA-N. The full InChI is InChI=1S/C31H23ClN4O2/c1-20-12-14-22(15-13-20)29-24(19-36(34-29)25-9-4-3-5-10-25)16-26-21(2)27(17-33)31(38)35(30(26)37)18-23-8-6-7-11-28(23)32/h3-16,19H,18H2,1-2H3/b26-16+.

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

(5E)-1-[(2-chlorophenyl)methyl]-4-methyl-5-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 519.00 g/mol, XLogP of 6.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-[(2-chlorophenyl)methyl]-4-methyl-5-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 19113289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).