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

C31H31ClN4O3 — CID 19109860

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

(5E)-5-[[3-(4-butoxy-3-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1-butyl-4-methyl-2,6-dioxopyridine-3-carbonitrile (PubChem CID 19109860) has the molecular formula C31H31ClN4O3 and a molecular weight of 543.07 g/mol. Its IUPAC name is (5E)-5-[[3-(4-butoxy-3-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1-butyl-4-methyl-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: (5E)-5-[[3-(4-butoxy-3-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1-butyl-4-methyl-2,6-dioxopyridine-3-carbonitrile
• PubChem CID: 19109860
• Molecular Formula: C31H31ClN4O3
• Molecular Weight: 543.07 g/mol
• Exact Mass: 542.21
• IUPAC Name: (5E)-5-[[3-(4-butoxy-3-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1-butyl-4-methyl-2,6-dioxopyridine-3-carbonitrile
• SMILES: CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/C(=O)N(CCCC)C(=O)C(C#N)=C2C)cc1Cl
• InChI: InChI=1S/C31H31ClN4O3/c1-4-6-15-35-30(37)25(21(3)26(19-33)31(35)38)17-23-20-36(24-11-9-8-10-12-24)34-29(23)22-13-14-28(27(32)18-22)39-16-7-5-2/h8-14,17-18,20H,4-7,15-16H2,1-3H3/b25-17+
• InChIKey: TYUBLCGXPABMHY-KOEQRZSOSA-N
• XLogP: 6.76
• TPSA: 88.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.07
LogP ≤ 5	6.76
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-butoxy-3-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1-butyl-4-methyl-2,6-dioxopyridine-3-carbonitrile?

The IUPAC name of (5E)-5-[[3-(4-butoxy-3-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1-butyl-4-methyl-2,6-dioxopyridine-3-carbonitrile (CID 19109860) is (5E)-5-[[3-(4-butoxy-3-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1-butyl-4-methyl-2,6-dioxopyridine-3-carbonitrile.

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

The canonical SMILES for (5E)-5-[[3-(4-butoxy-3-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1-butyl-4-methyl-2,6-dioxopyridine-3-carbonitrile is CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/C(=O)N(CCCC)C(=O)C(C#N)=C2C)cc1Cl.

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

The InChIKey is TYUBLCGXPABMHY-KOEQRZSOSA-N. The full InChI is InChI=1S/C31H31ClN4O3/c1-4-6-15-35-30(37)25(21(3)26(19-33)31(35)38)17-23-20-36(24-11-9-8-10-12-24)34-29(23)22-13-14-28(27(32)18-22)39-16-7-5-2/h8-14,17-18,20H,4-7,15-16H2,1-3H3/b25-17+.

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

(5E)-5-[[3-(4-butoxy-3-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1-butyl-4-methyl-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 543.07 g/mol, XLogP of 6.76, 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-butoxy-3-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1-butyl-4-methyl-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 19109860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).