(5E)-5-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-(1-phenylethyl)pyridine-3-carbonitrile

C35H32N4O3 — CID 19111759

About (5E)-5-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-(1-phenylethyl)pyridine-3-carbonitrile

(5E)-5-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-(1-phenylethyl)pyridine-3-carbonitrile (PubChem CID 19111759) has the molecular formula C35H32N4O3 and a molecular weight of 556.67 g/mol. Its IUPAC name is (5E)-5-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-(1-phenylethyl)pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: (5E)-5-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-(1-phenylethyl)pyridine-3-carbonitrile
• PubChem CID: 19111759
• Molecular Formula: C35H32N4O3
• Molecular Weight: 556.67 g/mol
• Exact Mass: 556.25
• IUPAC Name: (5E)-5-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-(1-phenylethyl)pyridine-3-carbonitrile
• SMILES: CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/C(=O)N(C(C)c3ccccc3)C(=O)C(C#N)=C2C)cc1
• InChI: InChI=1S/C35H32N4O3/c1-4-5-20-42-30-18-16-27(17-19-30)33-28(23-38(37-33)29-14-10-7-11-15-29)21-31-24(2)32(22-36)35(41)39(34(31)40)25(3)26-12-8-6-9-13-26/h6-19,21,23,25H,4-5,20H2,1-3H3/b31-21+
• InChIKey: KNGHWCKWGSZISG-NJZRLIGZSA-N
• XLogP: 7.07
• TPSA: 88.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.67
LogP ≤ 5	7.07
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-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-(1-phenylethyl)pyridine-3-carbonitrile?

The IUPAC name of (5E)-5-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-(1-phenylethyl)pyridine-3-carbonitrile (CID 19111759) is (5E)-5-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-(1-phenylethyl)pyridine-3-carbonitrile.

What is the SMILES notation for (5E)-5-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-(1-phenylethyl)pyridine-3-carbonitrile?

The canonical SMILES for (5E)-5-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-(1-phenylethyl)pyridine-3-carbonitrile is CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/C(=O)N(C(C)c3ccccc3)C(=O)C(C#N)=C2C)cc1.

What is the InChIKey of (5E)-5-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-(1-phenylethyl)pyridine-3-carbonitrile?

The InChIKey is KNGHWCKWGSZISG-NJZRLIGZSA-N. The full InChI is InChI=1S/C35H32N4O3/c1-4-5-20-42-30-18-16-27(17-19-30)33-28(23-38(37-33)29-14-10-7-11-15-29)21-31-24(2)32(22-36)35(41)39(34(31)40)25(3)26-12-8-6-9-13-26/h6-19,21,23,25H,4-5,20H2,1-3H3/b31-21+.

What are the key properties of (5E)-5-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-(1-phenylethyl)pyridine-3-carbonitrile?

(5E)-5-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-(1-phenylethyl)pyridine-3-carbonitrile has a molecular weight of 556.67 g/mol, XLogP of 7.07, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-(1-phenylethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 19111759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).