(5E)-1-ethyl-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(2,4,6-trimethylphenyl)pyrazol-4-yl]methylidene]pyridine-3-carbonitrile

C28H26N4O2 — CID 19109530

About (5E)-1-ethyl-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(2,4,6-trimethylphenyl)pyrazol-4-yl]methylidene]pyridine-3-carbonitrile

(5E)-1-ethyl-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(2,4,6-trimethylphenyl)pyrazol-4-yl]methylidene]pyridine-3-carbonitrile (PubChem CID 19109530) has the molecular formula C28H26N4O2 and a molecular weight of 450.54 g/mol. Its IUPAC name is (5E)-1-ethyl-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(2,4,6-trimethylphenyl)pyrazol-4-yl]methylidene]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: (5E)-1-ethyl-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(2,4,6-trimethylphenyl)pyrazol-4-yl]methylidene]pyridine-3-carbonitrile
• PubChem CID: 19109530
• Molecular Formula: C28H26N4O2
• Molecular Weight: 450.54 g/mol
• Exact Mass: 450.21
• IUPAC Name: (5E)-1-ethyl-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(2,4,6-trimethylphenyl)pyrazol-4-yl]methylidene]pyridine-3-carbonitrile
• SMILES: CCN1C(=O)C(C#N)=C(C)/C(=C\c2cn(-c3ccccc3)nc2-c2c(C)cc(C)cc2C)C1=O
• InChI: InChI=1S/C28H26N4O2/c1-6-31-27(33)23(20(5)24(15-29)28(31)34)14-21-16-32(22-10-8-7-9-11-22)30-26(21)25-18(3)12-17(2)13-19(25)4/h7-14,16H,6H2,1-5H3/b23-14+
• InChIKey: JLLGJJRQGRWWRU-OEAKJJBVSA-N
• XLogP: 5.08
• TPSA: 78.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.54
LogP ≤ 5	5.08
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-ethyl-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(2,4,6-trimethylphenyl)pyrazol-4-yl]methylidene]pyridine-3-carbonitrile?

The IUPAC name of (5E)-1-ethyl-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(2,4,6-trimethylphenyl)pyrazol-4-yl]methylidene]pyridine-3-carbonitrile (CID 19109530) is (5E)-1-ethyl-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(2,4,6-trimethylphenyl)pyrazol-4-yl]methylidene]pyridine-3-carbonitrile.

What is the SMILES notation for (5E)-1-ethyl-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(2,4,6-trimethylphenyl)pyrazol-4-yl]methylidene]pyridine-3-carbonitrile?

The canonical SMILES for (5E)-1-ethyl-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(2,4,6-trimethylphenyl)pyrazol-4-yl]methylidene]pyridine-3-carbonitrile is CCN1C(=O)C(C#N)=C(C)/C(=C\c2cn(-c3ccccc3)nc2-c2c(C)cc(C)cc2C)C1=O.

What is the InChIKey of (5E)-1-ethyl-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(2,4,6-trimethylphenyl)pyrazol-4-yl]methylidene]pyridine-3-carbonitrile?

The InChIKey is JLLGJJRQGRWWRU-OEAKJJBVSA-N. The full InChI is InChI=1S/C28H26N4O2/c1-6-31-27(33)23(20(5)24(15-29)28(31)34)14-21-16-32(22-10-8-7-9-11-22)30-26(21)25-18(3)12-17(2)13-19(25)4/h7-14,16H,6H2,1-5H3/b23-14+.

What are the key properties of (5E)-1-ethyl-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(2,4,6-trimethylphenyl)pyrazol-4-yl]methylidene]pyridine-3-carbonitrile?

(5E)-1-ethyl-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(2,4,6-trimethylphenyl)pyrazol-4-yl]methylidene]pyridine-3-carbonitrile has a molecular weight of 450.54 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-ethyl-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(2,4,6-trimethylphenyl)pyrazol-4-yl]methylidene]pyridine-3-carbonitrile is sourced from PubChem (CID 19109530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).