(5E)-4-methyl-5-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile

C29H20N6O4 — CID 19111367

About (5E)-4-methyl-5-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile

(5E)-4-methyl-5-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile (PubChem CID 19111367) has the molecular formula C29H20N6O4 and a molecular weight of 516.52 g/mol. Its IUPAC name is (5E)-4-methyl-5-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: (5E)-4-methyl-5-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile
• PubChem CID: 19111367
• Molecular Formula: C29H20N6O4
• Molecular Weight: 516.52 g/mol
• Exact Mass: 516.15
• IUPAC Name: (5E)-4-methyl-5-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile
• SMILES: CC1=C(C#N)C(=O)N(Cc2cccnc2)C(=O)/C1=C/c1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C29H20N6O4/c1-19-25(28(36)33(29(37)26(19)15-30)17-20-6-5-13-31-16-20)14-22-18-34(23-7-3-2-4-8-23)32-27(22)21-9-11-24(12-10-21)35(38)39/h2-14,16,18H,17H2,1H3/b25-14+
• InChIKey: YATQXMXNPDQOKF-AFUMVMLFSA-N
• XLogP: 4.63
• TPSA: 135.02 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.52
LogP ≤ 5	4.63
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)-4-methyl-5-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile?

The IUPAC name of (5E)-4-methyl-5-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile (CID 19111367) is (5E)-4-methyl-5-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile.

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

The canonical SMILES for (5E)-4-methyl-5-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile is CC1=C(C#N)C(=O)N(Cc2cccnc2)C(=O)/C1=C/c1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1.

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

The InChIKey is YATQXMXNPDQOKF-AFUMVMLFSA-N. The full InChI is InChI=1S/C29H20N6O4/c1-19-25(28(36)33(29(37)26(19)15-30)17-20-6-5-13-31-16-20)14-22-18-34(23-7-3-2-4-8-23)32-27(22)21-9-11-24(12-10-21)35(38)39/h2-14,16,18H,17H2,1H3/b25-14+.

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

(5E)-4-methyl-5-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile has a molecular weight of 516.52 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-4-methyl-5-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 19111367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).