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

C33H28N4O4 — CID 19112895

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

(5E)-5-[[3-(4-methoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-[(4-methoxyphenyl)methyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile (PubChem CID 19112895) has the molecular formula C33H28N4O4 and a molecular weight of 544.61 g/mol. Its IUPAC name is (5E)-5-[[3-(4-methoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-[(4-methoxyphenyl)methyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: (5E)-5-[[3-(4-methoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-[(4-methoxyphenyl)methyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile
• PubChem CID: 19112895
• Molecular Formula: C33H28N4O4
• Molecular Weight: 544.61 g/mol
• Exact Mass: 544.21
• IUPAC Name: (5E)-5-[[3-(4-methoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-[(4-methoxyphenyl)methyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile
• SMILES: COc1ccc(CN2C(=O)C(C#N)=C(C)/C(=C\c3cn(-c4ccccc4)nc3-c3ccc(OC)cc3C)C2=O)cc1
• InChI: InChI=1S/C33H28N4O4/c1-21-16-27(41-4)14-15-28(21)31-24(20-37(35-31)25-8-6-5-7-9-25)17-29-22(2)30(18-34)33(39)36(32(29)38)19-23-10-12-26(40-3)13-11-23/h5-17,20H,19H2,1-4H3/b29-17+
• InChIKey: MLHKEAIOLMVHDW-STBIYBPSSA-N
• XLogP: 5.66
• TPSA: 97.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.61
LogP ≤ 5	5.66
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)-5-[[3-(4-methoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-[(4-methoxyphenyl)methyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile?

The IUPAC name of (5E)-5-[[3-(4-methoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-[(4-methoxyphenyl)methyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile (CID 19112895) is (5E)-5-[[3-(4-methoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-[(4-methoxyphenyl)methyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile.

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

The canonical SMILES for (5E)-5-[[3-(4-methoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-[(4-methoxyphenyl)methyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile is COc1ccc(CN2C(=O)C(C#N)=C(C)/C(=C\c3cn(-c4ccccc4)nc3-c3ccc(OC)cc3C)C2=O)cc1.

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

The InChIKey is MLHKEAIOLMVHDW-STBIYBPSSA-N. The full InChI is InChI=1S/C33H28N4O4/c1-21-16-27(41-4)14-15-28(21)31-24(20-37(35-31)25-8-6-5-7-9-25)17-29-22(2)30(18-34)33(39)36(32(29)38)19-23-10-12-26(40-3)13-11-23/h5-17,20H,19H2,1-4H3/b29-17+.

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

(5E)-5-[[3-(4-methoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-[(4-methoxyphenyl)methyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 544.61 g/mol, XLogP of 5.66, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-(4-methoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-[(4-methoxyphenyl)methyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 19112895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).