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

C29H28N4O3 — CID 19109732

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

(5E)-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(3-propoxyphenyl)pyrazol-4-yl]methylidene]-1-propylpyridine-3-carbonitrile (PubChem CID 19109732) has the molecular formula C29H28N4O3 and a molecular weight of 480.57 g/mol. Its IUPAC name is (5E)-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(3-propoxyphenyl)pyrazol-4-yl]methylidene]-1-propylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: (5E)-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(3-propoxyphenyl)pyrazol-4-yl]methylidene]-1-propylpyridine-3-carbonitrile
• PubChem CID: 19109732
• Molecular Formula: C29H28N4O3
• Molecular Weight: 480.57 g/mol
• Exact Mass: 480.22
• IUPAC Name: (5E)-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(3-propoxyphenyl)pyrazol-4-yl]methylidene]-1-propylpyridine-3-carbonitrile
• SMILES: CCCOc1cccc(-c2nn(-c3ccccc3)cc2/C=C2/C(=O)N(CCC)C(=O)C(C#N)=C2C)c1
• InChI: InChI=1S/C29H28N4O3/c1-4-14-32-28(34)25(20(3)26(18-30)29(32)35)17-22-19-33(23-11-7-6-8-12-23)31-27(22)21-10-9-13-24(16-21)36-15-5-2/h6-13,16-17,19H,4-5,14-15H2,1-3H3/b25-17+
• InChIKey: BPQAGBQRPAMCCI-KOEQRZSOSA-N
• XLogP: 5.33
• TPSA: 88.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.57
LogP ≤ 5	5.33
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(3-propoxyphenyl)pyrazol-4-yl]methylidene]-1-propylpyridine-3-carbonitrile?

The IUPAC name of (5E)-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(3-propoxyphenyl)pyrazol-4-yl]methylidene]-1-propylpyridine-3-carbonitrile (CID 19109732) is (5E)-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(3-propoxyphenyl)pyrazol-4-yl]methylidene]-1-propylpyridine-3-carbonitrile.

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

The canonical SMILES for (5E)-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(3-propoxyphenyl)pyrazol-4-yl]methylidene]-1-propylpyridine-3-carbonitrile is CCCOc1cccc(-c2nn(-c3ccccc3)cc2/C=C2/C(=O)N(CCC)C(=O)C(C#N)=C2C)c1.

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

The InChIKey is BPQAGBQRPAMCCI-KOEQRZSOSA-N. The full InChI is InChI=1S/C29H28N4O3/c1-4-14-32-28(34)25(20(3)26(18-30)29(32)35)17-22-19-33(23-11-7-6-8-12-23)31-27(22)21-10-9-13-24(16-21)36-15-5-2/h6-13,16-17,19H,4-5,14-15H2,1-3H3/b25-17+.

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

(5E)-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(3-propoxyphenyl)pyrazol-4-yl]methylidene]-1-propylpyridine-3-carbonitrile has a molecular weight of 480.57 g/mol, XLogP of 5.33, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(3-propoxyphenyl)pyrazol-4-yl]methylidene]-1-propylpyridine-3-carbonitrile is sourced from PubChem (CID 19109732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).