(5E)-1-cyclohexyl-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile

C29H26N4O2 — CID 19112289

About (5E)-1-cyclohexyl-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile

(5E)-1-cyclohexyl-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile (PubChem CID 19112289) has the molecular formula C29H26N4O2 and a molecular weight of 462.55 g/mol. Its IUPAC name is (5E)-1-cyclohexyl-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: (5E)-1-cyclohexyl-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
• PubChem CID: 19112289
• Molecular Formula: C29H26N4O2
• Molecular Weight: 462.55 g/mol
• Exact Mass: 462.21
• IUPAC Name: (5E)-1-cyclohexyl-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
• SMILES: CC1=C(C#N)C(=O)N(C2CCCCC2)C(=O)/C1=C/c1cn(-c2ccccc2)nc1-c1ccccc1
• InChI: InChI=1S/C29H26N4O2/c1-20-25(28(34)33(29(35)26(20)18-30)24-15-9-4-10-16-24)17-22-19-32(23-13-7-3-8-14-23)31-27(22)21-11-5-2-6-12-21/h2-3,5-8,11-14,17,19,24H,4,9-10,15-16H2,1H3/b25-17+
• InChIKey: CCFFRXLLGRXTSX-KOEQRZSOSA-N
• XLogP: 5.46
• TPSA: 78.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.55
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyano_pyridone_C(11)', '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-cyclohexyl-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?

The IUPAC name of (5E)-1-cyclohexyl-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile (CID 19112289) is (5E)-1-cyclohexyl-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile.

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

The canonical SMILES for (5E)-1-cyclohexyl-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile is CC1=C(C#N)C(=O)N(C2CCCCC2)C(=O)/C1=C/c1cn(-c2ccccc2)nc1-c1ccccc1.

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

The InChIKey is CCFFRXLLGRXTSX-KOEQRZSOSA-N. The full InChI is InChI=1S/C29H26N4O2/c1-20-25(28(34)33(29(35)26(20)18-30)24-15-9-4-10-16-24)17-22-19-32(23-13-7-3-8-14-23)31-27(22)21-11-5-2-6-12-21/h2-3,5-8,11-14,17,19,24H,4,9-10,15-16H2,1H3/b25-17+.

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

(5E)-1-cyclohexyl-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 462.55 g/mol, XLogP of 5.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-cyclohexyl-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 19112289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).