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

C31H32N4O3 — CID 19110085

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

(5E)-5-[[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-hexyl-4-methyl-2,6-dioxopyridine-3-carbonitrile (PubChem CID 19110085) has the molecular formula C31H32N4O3 and a molecular weight of 508.62 g/mol. Its IUPAC name is (5E)-5-[[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-hexyl-4-methyl-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: (5E)-5-[[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-hexyl-4-methyl-2,6-dioxopyridine-3-carbonitrile
• PubChem CID: 19110085
• Molecular Formula: C31H32N4O3
• Molecular Weight: 508.62 g/mol
• Exact Mass: 508.25
• IUPAC Name: (5E)-5-[[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-hexyl-4-methyl-2,6-dioxopyridine-3-carbonitrile
• SMILES: CCCCCCN1C(=O)C(C#N)=C(C)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(OCC)cc2)C1=O
• InChI: InChI=1S/C31H32N4O3/c1-4-6-7-11-18-34-30(36)27(22(3)28(20-32)31(34)37)19-24-21-35(25-12-9-8-10-13-25)33-29(24)23-14-16-26(17-15-23)38-5-2/h8-10,12-17,19,21H,4-7,11,18H2,1-3H3/b27-19+
• InChIKey: YPHRZPDPOPDTJQ-ZXVVBBHZSA-N
• XLogP: 6.11
• TPSA: 88.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.62
LogP ≤ 5	6.11
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)-5-[[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-hexyl-4-methyl-2,6-dioxopyridine-3-carbonitrile?

The IUPAC name of (5E)-5-[[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-hexyl-4-methyl-2,6-dioxopyridine-3-carbonitrile (CID 19110085) is (5E)-5-[[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-hexyl-4-methyl-2,6-dioxopyridine-3-carbonitrile.

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

The canonical SMILES for (5E)-5-[[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-hexyl-4-methyl-2,6-dioxopyridine-3-carbonitrile is CCCCCCN1C(=O)C(C#N)=C(C)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(OCC)cc2)C1=O.

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

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

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

(5E)-5-[[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-hexyl-4-methyl-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 508.62 g/mol, XLogP of 6.11, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-hexyl-4-methyl-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 19110085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).