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

C28H29ClN4O4 — CID 5227494

IUPAC[2-(3-chlorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(5-methyl-1-phenylpyrazol-4-yl)methanolate
SMILESCc1c(C([O-])=C2C(=O)C(=O)N(CCC[NH+]3CCOCC3)C2c2cccc(Cl)c2)cnn1-c1ccccc1
InChIInChI=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
InChIKeyMPEQUXAZDAIVLY-UHFFFAOYSA-N
MW521.02 g/mol
LogP1.36
Rot. Bonds7

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

[2-(3-chlorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(5-methyl-1-phenylpyrazol-4-yl)methanolate (PubChem CID 5227494) has the molecular formula C28H29ClN4O4 and a molecular weight of 521.02 g/mol. Its IUPAC name is [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[2-(3-chlorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(5-methyl-1-phenylpyrazol-4-yl)methanolate
PubChem CID5227494
Molecular FormulaC28H29ClN4O4
Molecular Weight521.02 g/mol
Exact Mass520.19
IUPAC Name[2-(3-chlorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(5-methyl-1-phenylpyrazol-4-yl)methanolate
SMILESCc1c(C([O-])=C2C(=O)C(=O)N(CCC[NH+]3CCOCC3)C2c2cccc(Cl)c2)cnn1-c1ccccc1
InChIInChI=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
InChIKeyMPEQUXAZDAIVLY-UHFFFAOYSA-N
XLogP1.36
TPSA91.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.02
LogP ≤ 51.36
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 [2-(3-chlorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(5-methyl-1-phenylpyrazol-4-yl)methanolate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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)-[2-(3-chlorophenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-(5-methyl-1-phenylpyrazol-4-yl)methanolate
CID 6148589
(E)-(5-methyl-1-phenylpyrazol-4-yl)-[1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methanolate
CID 6376906
(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
5-(3-chlorophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione
CID 3764183
[2-(3-bromophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate
CID 3657044
[2-(2,4-dichlorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate
CID 3273547
(E)-[1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]-(5-methyl-1-phenylpyrazol-4-yl)methanolate
CID 6141946
(4-chlorophenyl)-[2-(4-methylphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 3504356
(5R)-5-(4-chlorophenyl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 40835716
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ium-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione
CID 6988668
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ium-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione
CID 6988667

Frequently Asked Questions

What is the IUPAC name of [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 [2-(3-chlorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(5-methyl-1-phenylpyrazol-4-yl)methanolate (CID 5227494) is [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 [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 [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-])=C2C(=O)C(=O)N(CCC[NH+]3CCOCC3)C2c2cccc(Cl)c2)cnn1-c1ccccc1.
What is the InChIKey of [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-UHFFFAOYSA-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.
What are the key properties of [2-(3-chlorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(5-methyl-1-phenylpyrazol-4-yl)methanolate?
[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 [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 5227494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).