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

C31H23N5O4 — CID 19111881

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

(5E)-4-methyl-5-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-(2-phenylethyl)pyridine-3-carbonitrile (PubChem CID 19111881) has the molecular formula C31H23N5O4 and a molecular weight of 529.56 g/mol. Its IUPAC name is (5E)-4-methyl-5-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-(2-phenylethyl)pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: (5E)-4-methyl-5-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-(2-phenylethyl)pyridine-3-carbonitrile
• PubChem CID: 19111881
• Molecular Formula: C31H23N5O4
• Molecular Weight: 529.56 g/mol
• Exact Mass: 529.18
• IUPAC Name: (5E)-4-methyl-5-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-(2-phenylethyl)pyridine-3-carbonitrile
• SMILES: CC1=C(C#N)C(=O)N(CCc2ccccc2)C(=O)/C1=C/c1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C31H23N5O4/c1-21-27(30(37)34(31(38)28(21)19-32)17-16-22-8-4-2-5-9-22)18-24-20-35(25-10-6-3-7-11-25)33-29(24)23-12-14-26(15-13-23)36(39)40/h2-15,18,20H,16-17H2,1H3/b27-18+
• InChIKey: MSQWVKUHLWKOEY-OVVQPSECSA-N
• XLogP: 5.28
• TPSA: 122.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.56
LogP ≤ 5	5.28
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': '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-(2-phenylethyl)pyridine-3-carbonitrile?

The IUPAC name of (5E)-4-methyl-5-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-(2-phenylethyl)pyridine-3-carbonitrile (CID 19111881) is (5E)-4-methyl-5-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-(2-phenylethyl)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-(2-phenylethyl)pyridine-3-carbonitrile?

The canonical SMILES for (5E)-4-methyl-5-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-(2-phenylethyl)pyridine-3-carbonitrile is CC1=C(C#N)C(=O)N(CCc2ccccc2)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-(2-phenylethyl)pyridine-3-carbonitrile?

The InChIKey is MSQWVKUHLWKOEY-OVVQPSECSA-N. The full InChI is InChI=1S/C31H23N5O4/c1-21-27(30(37)34(31(38)28(21)19-32)17-16-22-8-4-2-5-9-22)18-24-20-35(25-10-6-3-7-11-25)33-29(24)23-12-14-26(15-13-23)36(39)40/h2-15,18,20H,16-17H2,1H3/b27-18+.

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

(5E)-4-methyl-5-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-(2-phenylethyl)pyridine-3-carbonitrile has a molecular weight of 529.56 g/mol, XLogP of 5.28, 7 rotatable bonds, 0 hydrogen bond donors, and 7 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-(2-phenylethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 19111881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).