(E)-[2-(3-chlorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(5-methyl-1-phenylpyrazol-4-yl)methanolate

C28H29ClN4O4 — CID 6307281

About (E)-[2-(3-chlorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(5-methyl-1-phenylpyrazol-4-yl)methanolate

(E)-[2-(3-chlorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(5-methyl-1-phenylpyrazol-4-yl)methanolate (PubChem CID 6307281) has the molecular formula C28H29ClN4O4 and a molecular weight of 521.02 g/mol. Its IUPAC name is (E)-[2-(3-chlorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(5-methyl-1-phenylpyrazol-4-yl)methanolate.

Molecular Properties

• Compound Name: (E)-[2-(3-chlorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(5-methyl-1-phenylpyrazol-4-yl)methanolate
• PubChem CID: 6307281
• Molecular Formula: C28H29ClN4O4
• Molecular Weight: 521.02 g/mol
• Exact Mass: 520.19
• IUPAC Name: (E)-[2-(3-chlorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(5-methyl-1-phenylpyrazol-4-yl)methanolate
• SMILES: Cc1c(/C([O-])=C2\C(=O)C(=O)N(CCC[NH+]3CCOCC3)C2c2cccc(Cl)c2)cnn1-c1ccccc1
• InChI: InChI=1S/C28H29ClN4O4/c1-19-23(18-30-33(19)22-9-3-2-4-10-22)26(34)24-25(20-7-5-8-21(29)17-20)32(28(36)27(24)35)12-6-11-31-13-15-37-16-14-31/h2-5,7-10,17-18,25,34H,6,11-16H2,1H3/b26-24+
• InChIKey: MPEQUXAZDAIVLY-SHHOIMCASA-N
• XLogP: 1.36
• TPSA: 91.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.02
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(3-chlorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(5-methyl-1-phenylpyrazol-4-yl)methanolate?

The IUPAC name of (E)-[2-(3-chlorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(5-methyl-1-phenylpyrazol-4-yl)methanolate (CID 6307281) is (E)-[2-(3-chlorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(5-methyl-1-phenylpyrazol-4-yl)methanolate.

What is the SMILES notation for (E)-[2-(3-chlorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(5-methyl-1-phenylpyrazol-4-yl)methanolate?

The canonical SMILES for (E)-[2-(3-chlorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(5-methyl-1-phenylpyrazol-4-yl)methanolate is Cc1c(/C([O-])=C2\C(=O)C(=O)N(CCC[NH+]3CCOCC3)C2c2cccc(Cl)c2)cnn1-c1ccccc1.

What is the InChIKey of (E)-[2-(3-chlorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(5-methyl-1-phenylpyrazol-4-yl)methanolate?

The InChIKey is MPEQUXAZDAIVLY-SHHOIMCASA-N. The full InChI is InChI=1S/C28H29ClN4O4/c1-19-23(18-30-33(19)22-9-3-2-4-10-22)26(34)24-25(20-7-5-8-21(29)17-20)32(28(36)27(24)35)12-6-11-31-13-15-37-16-14-31/h2-5,7-10,17-18,25,34H,6,11-16H2,1H3/b26-24+.

What are the key properties of (E)-[2-(3-chlorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(5-methyl-1-phenylpyrazol-4-yl)methanolate?

(E)-[2-(3-chlorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(5-methyl-1-phenylpyrazol-4-yl)methanolate has a molecular weight of 521.02 g/mol, XLogP of 1.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-[2-(3-chlorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(5-methyl-1-phenylpyrazol-4-yl)methanolate is sourced from PubChem (CID 6307281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).