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

C31H26N4O2 — CID 19109811

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

(5E)-1-butyl-4-methyl-5-[(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)methylidene]-2,6-dioxopyridine-3-carbonitrile (PubChem CID 19109811) has the molecular formula C31H26N4O2 and a molecular weight of 486.58 g/mol. Its IUPAC name is (5E)-1-butyl-4-methyl-5-[(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)methylidene]-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: (5E)-1-butyl-4-methyl-5-[(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)methylidene]-2,6-dioxopyridine-3-carbonitrile
• PubChem CID: 19109811
• Molecular Formula: C31H26N4O2
• Molecular Weight: 486.58 g/mol
• Exact Mass: 486.21
• IUPAC Name: (5E)-1-butyl-4-methyl-5-[(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)methylidene]-2,6-dioxopyridine-3-carbonitrile
• SMILES: CCCCN1C(=O)C(C#N)=C(C)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc3ccccc3c2)C1=O
• InChI: InChI=1S/C31H26N4O2/c1-3-4-16-34-30(36)27(21(2)28(19-32)31(34)37)18-25-20-35(26-12-6-5-7-13-26)33-29(25)24-15-14-22-10-8-9-11-23(22)17-24/h5-15,17-18,20H,3-4,16H2,1-2H3/b27-18+
• InChIKey: VFTDNAJRQVYLBW-OVVQPSECSA-N
• XLogP: 6.08
• TPSA: 78.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.58
LogP ≤ 5	6.08
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-butyl-4-methyl-5-[(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)methylidene]-2,6-dioxopyridine-3-carbonitrile?

The IUPAC name of (5E)-1-butyl-4-methyl-5-[(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)methylidene]-2,6-dioxopyridine-3-carbonitrile (CID 19109811) is (5E)-1-butyl-4-methyl-5-[(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)methylidene]-2,6-dioxopyridine-3-carbonitrile.

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

The canonical SMILES for (5E)-1-butyl-4-methyl-5-[(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)methylidene]-2,6-dioxopyridine-3-carbonitrile is CCCCN1C(=O)C(C#N)=C(C)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc3ccccc3c2)C1=O.

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

The InChIKey is VFTDNAJRQVYLBW-OVVQPSECSA-N. The full InChI is InChI=1S/C31H26N4O2/c1-3-4-16-34-30(36)27(21(2)28(19-32)31(34)37)18-25-20-35(26-12-6-5-7-13-26)33-29(25)24-15-14-22-10-8-9-11-23(22)17-24/h5-15,17-18,20H,3-4,16H2,1-2H3/b27-18+.

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

(5E)-1-butyl-4-methyl-5-[(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)methylidene]-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 486.58 g/mol, XLogP of 6.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-butyl-4-methyl-5-[(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)methylidene]-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 19109811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).