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

C27H28N4O4 — CID 6376906

IUPAC(E)-(5-methyl-1-phenylpyrazol-4-yl)-[1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methanolate
SMILESCc1c(/C([O-])=C2\C(=O)C(=O)N(CC[NH+]3CCOCC3)C2c2ccccc2)cnn1-c1ccccc1
InChIInChI=1S/C27H28N4O4/c1-19-22(18-28-31(19)21-10-6-3-7-11-21)25(32)23-24(20-8-4-2-5-9-20)30(27(34)26(23)33)13-12-29-14-16-35-17-15-29/h2-11,18,24,32H,12-17H2,1H3/b25-23+
InChIKeyZEPSFJNUZMCILZ-WJTDDFOZSA-N
MW472.55 g/mol
LogP0.32
Rot. Bonds6

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

(E)-(5-methyl-1-phenylpyrazol-4-yl)-[1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methanolate (PubChem CID 6376906) has the molecular formula C27H28N4O4 and a molecular weight of 472.55 g/mol. Its IUPAC name is (E)-(5-methyl-1-phenylpyrazol-4-yl)-[1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methanolate.

Molecular Properties

Compound Name(E)-(5-methyl-1-phenylpyrazol-4-yl)-[1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methanolate
PubChem CID6376906
Molecular FormulaC27H28N4O4
Molecular Weight472.55 g/mol
Exact Mass472.21
IUPAC Name(E)-(5-methyl-1-phenylpyrazol-4-yl)-[1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methanolate
SMILESCc1c(/C([O-])=C2\C(=O)C(=O)N(CC[NH+]3CCOCC3)C2c2ccccc2)cnn1-c1ccccc1
InChIInChI=1S/C27H28N4O4/c1-19-22(18-28-31(19)21-10-6-3-7-11-21)25(32)23-24(20-8-4-2-5-9-20)30(27(34)26(23)33)13-12-29-14-16-35-17-15-29/h2-11,18,24,32H,12-17H2,1H3/b25-23+
InChIKeyZEPSFJNUZMCILZ-WJTDDFOZSA-N
XLogP0.32
TPSA91.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

Analyze (E)-(5-methyl-1-phenylpyrazol-4-yl)-[1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methanolate with MolForge

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Related Compounds

(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
(E)-[2-(3-chlorophenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-(5-methyl-1-phenylpyrazol-4-yl)methanolate
CID 6148589
[2-(3-chlorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(5-methyl-1-phenylpyrazol-4-yl)methanolate
CID 5227494
(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
(E)-[1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]-(5-methyl-1-phenylpyrazol-4-yl)methanolate
CID 6141946
(4-fluorophenyl)-[1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methanolate
CID 4598804
(E)-[2-(4-bromophenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(5-methyl-1-phenylpyrazol-4-yl)methanolate
CID 6155190
(4-methylphenyl)-[2-(4-methylphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 5036226
(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-[1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methanolate
CID 3278971
[1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-(5-methyl-1-phenylpyrazol-4-yl)methanolate
CID 5145457
(E)-[1-(2-morpholin-4-ium-4-ylethyl)-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate
CID 6037296
(4E,5R)-5-(4-fluorophenyl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 98374589

Frequently Asked Questions

What is the IUPAC name of (E)-(5-methyl-1-phenylpyrazol-4-yl)-[1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methanolate?
The IUPAC name of (E)-(5-methyl-1-phenylpyrazol-4-yl)-[1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methanolate (CID 6376906) is (E)-(5-methyl-1-phenylpyrazol-4-yl)-[1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methanolate.
What is the SMILES notation for (E)-(5-methyl-1-phenylpyrazol-4-yl)-[1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methanolate?
The canonical SMILES for (E)-(5-methyl-1-phenylpyrazol-4-yl)-[1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methanolate is Cc1c(/C([O-])=C2\C(=O)C(=O)N(CC[NH+]3CCOCC3)C2c2ccccc2)cnn1-c1ccccc1.
What is the InChIKey of (E)-(5-methyl-1-phenylpyrazol-4-yl)-[1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methanolate?
The InChIKey is ZEPSFJNUZMCILZ-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H28N4O4/c1-19-22(18-28-31(19)21-10-6-3-7-11-21)25(32)23-24(20-8-4-2-5-9-20)30(27(34)26(23)33)13-12-29-14-16-35-17-15-29/h2-11,18,24,32H,12-17H2,1H3/b25-23+.
What are the key properties of (E)-(5-methyl-1-phenylpyrazol-4-yl)-[1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methanolate?
(E)-(5-methyl-1-phenylpyrazol-4-yl)-[1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methanolate has a molecular weight of 472.55 g/mol, XLogP of 0.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-(5-methyl-1-phenylpyrazol-4-yl)-[1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methanolate is sourced from PubChem (CID 6376906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).