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

C29H27N5O5 — CID 19111226

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

(5E)-4-methyl-5-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile (PubChem CID 19111226) has the molecular formula C29H27N5O5 and a molecular weight of 525.57 g/mol. Its IUPAC name is (5E)-4-methyl-5-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: (5E)-4-methyl-5-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile
• PubChem CID: 19111226
• Molecular Formula: C29H27N5O5
• Molecular Weight: 525.57 g/mol
• Exact Mass: 525.20
• IUPAC Name: (5E)-4-methyl-5-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile
• SMILES: CC1=C(C#N)C(=O)N(CCCOC(C)C)C(=O)/C1=C/c1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C29H27N5O5/c1-19(2)39-15-7-14-32-28(35)25(20(3)26(17-30)29(32)36)16-22-18-33(23-8-5-4-6-9-23)31-27(22)21-10-12-24(13-11-21)34(37)38/h4-6,8-13,16,18-19H,7,14-15H2,1-3H3/b25-16+
• InChIKey: URMYGZABANUTEP-PCLIKHOPSA-N
• XLogP: 4.85
• TPSA: 131.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.57
LogP ≤ 5	4.85
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': 'Aliphatic_long_chain', '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'}

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-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile?

The IUPAC name of (5E)-4-methyl-5-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile (CID 19111226) is (5E)-4-methyl-5-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-(3-propan-2-yloxypropyl)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-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile?

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

The InChIKey is URMYGZABANUTEP-PCLIKHOPSA-N. The full InChI is InChI=1S/C29H27N5O5/c1-19(2)39-15-7-14-32-28(35)25(20(3)26(17-30)29(32)36)16-22-18-33(23-8-5-4-6-9-23)31-27(22)21-10-12-24(13-11-21)34(37)38/h4-6,8-13,16,18-19H,7,14-15H2,1-3H3/b25-16+.

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

(5E)-4-methyl-5-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile has a molecular weight of 525.57 g/mol, XLogP of 4.85, 9 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-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile is sourced from PubChem (CID 19111226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).