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

C27H27ClN4O4 — CID 6386330

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

(E)-[2-(4-chlorophenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-(5-methyl-1-phenylpyrazol-4-yl)methanolate (PubChem CID 6386330) has the molecular formula C27H27ClN4O4 and a molecular weight of 506.99 g/mol. Its IUPAC name is (E)-[2-(4-chlorophenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-(5-methyl-1-phenylpyrazol-4-yl)methanolate.

Molecular Properties

• Compound Name: (E)-[2-(4-chlorophenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-(5-methyl-1-phenylpyrazol-4-yl)methanolate
• PubChem CID: 6386330
• Molecular Formula: C27H27ClN4O4
• Molecular Weight: 506.99 g/mol
• Exact Mass: 506.17
• IUPAC Name: (E)-[2-(4-chlorophenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-(5-methyl-1-phenylpyrazol-4-yl)methanolate
• SMILES: Cc1c(/C([O-])=C2\C(=O)C(=O)N(CC[NH+]3CCOCC3)C2c2ccc(Cl)cc2)cnn1-c1ccccc1
• InChI: InChI=1S/C27H27ClN4O4/c1-18-22(17-29-32(18)21-5-3-2-4-6-21)25(33)23-24(19-7-9-20(28)10-8-19)31(27(35)26(23)34)12-11-30-13-15-36-16-14-30/h2-10,17,24,33H,11-16H2,1H3/b25-23+
• InChIKey: AIEQVXNGDOPABJ-WJTDDFOZSA-N
• XLogP: 0.97
• TPSA: 91.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.99
LogP ≤ 5	0.97
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-(4-chlorophenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-(5-methyl-1-phenylpyrazol-4-yl)methanolate?

The IUPAC name of (E)-[2-(4-chlorophenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-(5-methyl-1-phenylpyrazol-4-yl)methanolate (CID 6386330) is (E)-[2-(4-chlorophenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-(5-methyl-1-phenylpyrazol-4-yl)methanolate.

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

The canonical SMILES for (E)-[2-(4-chlorophenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-(5-methyl-1-phenylpyrazol-4-yl)methanolate is Cc1c(/C([O-])=C2\C(=O)C(=O)N(CC[NH+]3CCOCC3)C2c2ccc(Cl)cc2)cnn1-c1ccccc1.

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

The InChIKey is AIEQVXNGDOPABJ-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H27ClN4O4/c1-18-22(17-29-32(18)21-5-3-2-4-6-21)25(33)23-24(19-7-9-20(28)10-8-19)31(27(35)26(23)34)12-11-30-13-15-36-16-14-30/h2-10,17,24,33H,11-16H2,1H3/b25-23+.

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

(E)-[2-(4-chlorophenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-(5-methyl-1-phenylpyrazol-4-yl)methanolate has a molecular weight of 506.99 g/mol, XLogP of 0.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-[2-(4-chlorophenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-(5-methyl-1-phenylpyrazol-4-yl)methanolate is sourced from PubChem (CID 6386330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).