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

C29H27N5O4 — CID 19110102

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

(5E)-1-hexyl-4-methyl-5-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile (PubChem CID 19110102) has the molecular formula C29H27N5O4 and a molecular weight of 509.57 g/mol. Its IUPAC name is (5E)-1-hexyl-4-methyl-5-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: (5E)-1-hexyl-4-methyl-5-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile
• PubChem CID: 19110102
• Molecular Formula: C29H27N5O4
• Molecular Weight: 509.57 g/mol
• Exact Mass: 509.21
• IUPAC Name: (5E)-1-hexyl-4-methyl-5-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile
• SMILES: CCCCCCN1C(=O)C(C#N)=C(C)/C(=C\c2cn(-c3ccccc3)nc2-c2cccc([N+](=O)[O-])c2)C1=O
• InChI: InChI=1S/C29H27N5O4/c1-3-4-5-9-15-32-28(35)25(20(2)26(18-30)29(32)36)17-22-19-33(23-12-7-6-8-13-23)31-27(22)21-11-10-14-24(16-21)34(37)38/h6-8,10-14,16-17,19H,3-5,9,15H2,1-2H3/b25-17+
• InChIKey: YEBLJKLTXMBHEI-KOEQRZSOSA-N
• XLogP: 5.62
• TPSA: 122.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.57
LogP ≤ 5	5.62
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': '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-hexyl-4-methyl-5-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile?

The IUPAC name of (5E)-1-hexyl-4-methyl-5-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile (CID 19110102) is (5E)-1-hexyl-4-methyl-5-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile.

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

The canonical SMILES for (5E)-1-hexyl-4-methyl-5-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile is CCCCCCN1C(=O)C(C#N)=C(C)/C(=C\c2cn(-c3ccccc3)nc2-c2cccc([N+](=O)[O-])c2)C1=O.

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

The InChIKey is YEBLJKLTXMBHEI-KOEQRZSOSA-N. The full InChI is InChI=1S/C29H27N5O4/c1-3-4-5-9-15-32-28(35)25(20(2)26(18-30)29(32)36)17-22-19-33(23-12-7-6-8-13-23)31-27(22)21-11-10-14-24(16-21)34(37)38/h6-8,10-14,16-17,19H,3-5,9,15H2,1-2H3/b25-17+.

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

(5E)-1-hexyl-4-methyl-5-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 509.57 g/mol, XLogP of 5.62, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-hexyl-4-methyl-5-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 19110102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).