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

C29H27N5O6 — CID 19111080

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

(5E)-1-(3-ethoxypropyl)-5-[[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile (PubChem CID 19111080) has the molecular formula C29H27N5O6 and a molecular weight of 541.56 g/mol. Its IUPAC name is (5E)-1-(3-ethoxypropyl)-5-[[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: (5E)-1-(3-ethoxypropyl)-5-[[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
• PubChem CID: 19111080
• Molecular Formula: C29H27N5O6
• Molecular Weight: 541.56 g/mol
• Exact Mass: 541.20
• IUPAC Name: (5E)-1-(3-ethoxypropyl)-5-[[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
• SMILES: CCOCCCN1C(=O)C(C#N)=C(C)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(OC)c([N+](=O)[O-])c2)C1=O
• InChI: InChI=1S/C29H27N5O6/c1-4-40-14-8-13-32-28(35)23(19(2)24(17-30)29(32)36)15-21-18-33(22-9-6-5-7-10-22)31-27(21)20-11-12-26(39-3)25(16-20)34(37)38/h5-7,9-12,15-16,18H,4,8,13-14H2,1-3H3/b23-15+
• InChIKey: GZMXUESJPPJQMT-HZHRSRAPSA-N
• XLogP: 4.47
• TPSA: 140.59 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.56
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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)-1-(3-ethoxypropyl)-5-[[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?

The IUPAC name of (5E)-1-(3-ethoxypropyl)-5-[[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile (CID 19111080) is (5E)-1-(3-ethoxypropyl)-5-[[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile.

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

The canonical SMILES for (5E)-1-(3-ethoxypropyl)-5-[[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile is CCOCCCN1C(=O)C(C#N)=C(C)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(OC)c([N+](=O)[O-])c2)C1=O.

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

The InChIKey is GZMXUESJPPJQMT-HZHRSRAPSA-N. The full InChI is InChI=1S/C29H27N5O6/c1-4-40-14-8-13-32-28(35)23(19(2)24(17-30)29(32)36)15-21-18-33(22-9-6-5-7-10-22)31-27(21)20-11-12-26(39-3)25(16-20)34(37)38/h5-7,9-12,15-16,18H,4,8,13-14H2,1-3H3/b23-15+.

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

(5E)-1-(3-ethoxypropyl)-5-[[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 541.56 g/mol, XLogP of 4.47, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-(3-ethoxypropyl)-5-[[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 19111080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).