(5E)-4-methyl-5-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-prop-2-enylpyridine-3-carbonitrile

C30H28N4O3 — CID 19112027

About (5E)-4-methyl-5-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-prop-2-enylpyridine-3-carbonitrile

(5E)-4-methyl-5-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-prop-2-enylpyridine-3-carbonitrile (PubChem CID 19112027) has the molecular formula C30H28N4O3 and a molecular weight of 492.58 g/mol. Its IUPAC name is (5E)-4-methyl-5-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-prop-2-enylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: (5E)-4-methyl-5-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-prop-2-enylpyridine-3-carbonitrile
• PubChem CID: 19112027
• Molecular Formula: C30H28N4O3
• Molecular Weight: 492.58 g/mol
• Exact Mass: 492.22
• IUPAC Name: (5E)-4-methyl-5-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-prop-2-enylpyridine-3-carbonitrile
• SMILES: C=CCN1C(=O)C(C#N)=C(C)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(OCCC)c(C)c2)C1=O
• InChI: InChI=1S/C30H28N4O3/c1-5-14-33-29(35)25(21(4)26(18-31)30(33)36)17-23-19-34(24-10-8-7-9-11-24)32-28(23)22-12-13-27(20(3)16-22)37-15-6-2/h5,7-13,16-17,19H,1,6,14-15H2,2-4H3/b25-17+
• InChIKey: KRCUOGCGQQYKOX-KOEQRZSOSA-N
• XLogP: 5.41
• TPSA: 88.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.58
LogP ≤ 5	5.41
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': 'isolated_alkene', '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-5-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-prop-2-enylpyridine-3-carbonitrile?

The IUPAC name of (5E)-4-methyl-5-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-prop-2-enylpyridine-3-carbonitrile (CID 19112027) is (5E)-4-methyl-5-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-prop-2-enylpyridine-3-carbonitrile.

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

The canonical SMILES for (5E)-4-methyl-5-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-prop-2-enylpyridine-3-carbonitrile is C=CCN1C(=O)C(C#N)=C(C)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(OCCC)c(C)c2)C1=O.

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

The InChIKey is KRCUOGCGQQYKOX-KOEQRZSOSA-N. The full InChI is InChI=1S/C30H28N4O3/c1-5-14-33-29(35)25(21(4)26(18-31)30(33)36)17-23-19-34(24-10-8-7-9-11-24)32-28(23)22-12-13-27(20(3)16-22)37-15-6-2/h5,7-13,16-17,19H,1,6,14-15H2,2-4H3/b25-17+.

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

(5E)-4-methyl-5-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-prop-2-enylpyridine-3-carbonitrile has a molecular weight of 492.58 g/mol, XLogP of 5.41, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-4-methyl-5-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-prop-2-enylpyridine-3-carbonitrile is sourced from PubChem (CID 19112027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).