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

C32H25BrN4O4 — CID 19112854

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

(5E)-5-[[3-(3-bromo-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-[(4-methoxyphenyl)methyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile (PubChem CID 19112854) has the molecular formula C32H25BrN4O4 and a molecular weight of 609.48 g/mol. Its IUPAC name is (5E)-5-[[3-(3-bromo-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-[(4-methoxyphenyl)methyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: (5E)-5-[[3-(3-bromo-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-[(4-methoxyphenyl)methyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile
• PubChem CID: 19112854
• Molecular Formula: C32H25BrN4O4
• Molecular Weight: 609.48 g/mol
• Exact Mass: 608.11
• IUPAC Name: (5E)-5-[[3-(3-bromo-4-methoxyphenyl)-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)c(Br)c3)C2=O)cc1
• InChI: InChI=1S/C32H25BrN4O4/c1-20-26(31(38)36(32(39)27(20)17-34)18-21-9-12-25(40-2)13-10-21)15-23-19-37(24-7-5-4-6-8-24)35-30(23)22-11-14-29(41-3)28(33)16-22/h4-16,19H,18H2,1-3H3/b26-15+
• InChIKey: KYSSCECZAMAYHP-CVKSISIWSA-N
• XLogP: 6.11
• 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	609.48
LogP ≤ 5	6.11
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-(3-bromo-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-[(4-methoxyphenyl)methyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile?

The IUPAC name of (5E)-5-[[3-(3-bromo-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-[(4-methoxyphenyl)methyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile (CID 19112854) is (5E)-5-[[3-(3-bromo-4-methoxyphenyl)-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-(3-bromo-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-[(4-methoxyphenyl)methyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile?

The canonical SMILES for (5E)-5-[[3-(3-bromo-4-methoxyphenyl)-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)c(Br)c3)C2=O)cc1.

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

The InChIKey is KYSSCECZAMAYHP-CVKSISIWSA-N. The full InChI is InChI=1S/C32H25BrN4O4/c1-20-26(31(38)36(32(39)27(20)17-34)18-21-9-12-25(40-2)13-10-21)15-23-19-37(24-7-5-4-6-8-24)35-30(23)22-11-14-29(41-3)28(33)16-22/h4-16,19H,18H2,1-3H3/b26-15+.

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

(5E)-5-[[3-(3-bromo-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-[(4-methoxyphenyl)methyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 609.48 g/mol, XLogP of 6.11, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-(3-bromo-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-[(4-methoxyphenyl)methyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 19112854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).