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

C35H32N4O4 — CID 19112872

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

(5E)-1-[(4-methoxyphenyl)methyl]-4-methyl-5-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile (PubChem CID 19112872) has the molecular formula C35H32N4O4 and a molecular weight of 572.67 g/mol. Its IUPAC name is (5E)-1-[(4-methoxyphenyl)methyl]-4-methyl-5-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: (5E)-1-[(4-methoxyphenyl)methyl]-4-methyl-5-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile
• PubChem CID: 19112872
• Molecular Formula: C35H32N4O4
• Molecular Weight: 572.67 g/mol
• Exact Mass: 572.24
• IUPAC Name: (5E)-1-[(4-methoxyphenyl)methyl]-4-methyl-5-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile
• SMILES: CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/C(=O)N(Cc3ccc(OC)cc3)C(=O)C(C#N)=C2C)cc1C
• InChI: InChI=1S/C35H32N4O4/c1-5-17-43-32-16-13-26(18-23(32)2)33-27(22-39(37-33)28-9-7-6-8-10-28)19-30-24(3)31(20-36)35(41)38(34(30)40)21-25-11-14-29(42-4)15-12-25/h6-16,18-19,22H,5,17,21H2,1-4H3/b30-19+
• InChIKey: VZHFXMBVROVWKN-NDZAJKAJSA-N
• XLogP: 6.44
• TPSA: 97.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.67
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[(4-methoxyphenyl)methyl]-4-methyl-5-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile?

The IUPAC name of (5E)-1-[(4-methoxyphenyl)methyl]-4-methyl-5-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile (CID 19112872) is (5E)-1-[(4-methoxyphenyl)methyl]-4-methyl-5-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile.

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

The canonical SMILES for (5E)-1-[(4-methoxyphenyl)methyl]-4-methyl-5-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile is CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/C(=O)N(Cc3ccc(OC)cc3)C(=O)C(C#N)=C2C)cc1C.

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

The InChIKey is VZHFXMBVROVWKN-NDZAJKAJSA-N. The full InChI is InChI=1S/C35H32N4O4/c1-5-17-43-32-16-13-26(18-23(32)2)33-27(22-39(37-33)28-9-7-6-8-10-28)19-30-24(3)31(20-36)35(41)38(34(30)40)21-25-11-14-29(42-4)15-12-25/h6-16,18-19,22H,5,17,21H2,1-4H3/b30-19+.

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

(5E)-1-[(4-methoxyphenyl)methyl]-4-methyl-5-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 572.67 g/mol, XLogP of 6.44, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-[(4-methoxyphenyl)methyl]-4-methyl-5-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 19112872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).