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

C31H32N4O3 — CID 19110130

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

(5E)-1-hexyl-5-[[3-(4-methoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile (PubChem CID 19110130) has the molecular formula C31H32N4O3 and a molecular weight of 508.62 g/mol. Its IUPAC name is (5E)-1-hexyl-5-[[3-(4-methoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: (5E)-1-hexyl-5-[[3-(4-methoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
• PubChem CID: 19110130
• Molecular Formula: C31H32N4O3
• Molecular Weight: 508.62 g/mol
• Exact Mass: 508.25
• IUPAC Name: (5E)-1-hexyl-5-[[3-(4-methoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
• SMILES: CCCCCCN1C(=O)C(C#N)=C(C)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(OC)cc2C)C1=O
• InChI: InChI=1S/C31H32N4O3/c1-5-6-7-11-16-34-30(36)27(22(3)28(19-32)31(34)37)18-23-20-35(24-12-9-8-10-13-24)33-29(23)26-15-14-25(38-4)17-21(26)2/h8-10,12-15,17-18,20H,5-7,11,16H2,1-4H3/b27-18+
• InChIKey: RLLFYLPAUNBQLD-OVVQPSECSA-N
• XLogP: 6.03
• TPSA: 88.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.62
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (5E)-1-hexyl-5-[[3-(4-methoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile (CID 19110130) is (5E)-1-hexyl-5-[[3-(4-methoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile.

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

The canonical SMILES for (5E)-1-hexyl-5-[[3-(4-methoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile is CCCCCCN1C(=O)C(C#N)=C(C)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(OC)cc2C)C1=O.

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

The InChIKey is RLLFYLPAUNBQLD-OVVQPSECSA-N. The full InChI is InChI=1S/C31H32N4O3/c1-5-6-7-11-16-34-30(36)27(22(3)28(19-32)31(34)37)18-23-20-35(24-12-9-8-10-13-24)33-29(23)26-15-14-25(38-4)17-21(26)2/h8-10,12-15,17-18,20H,5-7,11,16H2,1-4H3/b27-18+.

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

(5E)-1-hexyl-5-[[3-(4-methoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 508.62 g/mol, XLogP of 6.03, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-hexyl-5-[[3-(4-methoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 19110130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).