(E)-[2-(4-bromophenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(5-methyl-1-phenylpyrazol-4-yl)methanolate

C25H25BrN4O3 — CID 6155190

About (E)-[2-(4-bromophenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(5-methyl-1-phenylpyrazol-4-yl)methanolate

(E)-[2-(4-bromophenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(5-methyl-1-phenylpyrazol-4-yl)methanolate (PubChem CID 6155190) has the molecular formula C25H25BrN4O3 and a molecular weight of 509.40 g/mol. Its IUPAC name is (E)-[2-(4-bromophenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(5-methyl-1-phenylpyrazol-4-yl)methanolate.

Molecular Properties

• Compound Name: (E)-[2-(4-bromophenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(5-methyl-1-phenylpyrazol-4-yl)methanolate
• PubChem CID: 6155190
• Molecular Formula: C25H25BrN4O3
• Molecular Weight: 509.40 g/mol
• Exact Mass: 508.11
• IUPAC Name: (E)-[2-(4-bromophenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(5-methyl-1-phenylpyrazol-4-yl)methanolate
• SMILES: Cc1c(/C([O-])=C2\C(=O)C(=O)N(CC[NH+](C)C)C2c2ccc(Br)cc2)cnn1-c1ccccc1
• InChI: InChI=1S/C25H25BrN4O3/c1-16-20(15-27-30(16)19-7-5-4-6-8-19)23(31)21-22(17-9-11-18(26)12-10-17)29(14-13-28(2)3)25(33)24(21)32/h4-12,15,22,31H,13-14H2,1-3H3/b23-21+
• InChIKey: JYVJOTXMMAOSFR-XTQSDGFTSA-N
• XLogP: 1.31
• TPSA: 82.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.40
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-[2-(4-bromophenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(5-methyl-1-phenylpyrazol-4-yl)methanolate?

The IUPAC name of (E)-[2-(4-bromophenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(5-methyl-1-phenylpyrazol-4-yl)methanolate (CID 6155190) is (E)-[2-(4-bromophenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(5-methyl-1-phenylpyrazol-4-yl)methanolate.

What is the SMILES notation for (E)-[2-(4-bromophenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(5-methyl-1-phenylpyrazol-4-yl)methanolate?

The canonical SMILES for (E)-[2-(4-bromophenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(5-methyl-1-phenylpyrazol-4-yl)methanolate is Cc1c(/C([O-])=C2\C(=O)C(=O)N(CC[NH+](C)C)C2c2ccc(Br)cc2)cnn1-c1ccccc1.

What is the InChIKey of (E)-[2-(4-bromophenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(5-methyl-1-phenylpyrazol-4-yl)methanolate?

The InChIKey is JYVJOTXMMAOSFR-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H25BrN4O3/c1-16-20(15-27-30(16)19-7-5-4-6-8-19)23(31)21-22(17-9-11-18(26)12-10-17)29(14-13-28(2)3)25(33)24(21)32/h4-12,15,22,31H,13-14H2,1-3H3/b23-21+.

What are the key properties of (E)-[2-(4-bromophenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(5-methyl-1-phenylpyrazol-4-yl)methanolate?

(E)-[2-(4-bromophenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(5-methyl-1-phenylpyrazol-4-yl)methanolate has a molecular weight of 509.40 g/mol, XLogP of 1.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-[2-(4-bromophenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(5-methyl-1-phenylpyrazol-4-yl)methanolate is sourced from PubChem (CID 6155190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).