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

C25H26N4O3 — CID 6141946

IUPAC(E)-[1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]-(5-methyl-1-phenylpyrazol-4-yl)methanolate
SMILESCc1c(/C([O-])=C2\C(=O)C(=O)N(CC[NH+](C)C)C2c2ccccc2)cnn1-c1ccccc1
InChIInChI=1S/C25H26N4O3/c1-17-20(16-26-29(17)19-12-8-5-9-13-19)23(30)21-22(18-10-6-4-7-11-18)28(15-14-27(2)3)25(32)24(21)31/h4-13,16,22,30H,14-15H2,1-3H3/b23-21+
InChIKeyDVCDCWPDBMOWQK-XTQSDGFTSA-N
MW430.51 g/mol
LogP0.55
Rot. Bonds6

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

(E)-[1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]-(5-methyl-1-phenylpyrazol-4-yl)methanolate (PubChem CID 6141946) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is (E)-[1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]-(5-methyl-1-phenylpyrazol-4-yl)methanolate.

Molecular Properties

Compound Name(E)-[1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]-(5-methyl-1-phenylpyrazol-4-yl)methanolate
PubChem CID6141946
Molecular FormulaC25H26N4O3
Molecular Weight430.51 g/mol
Exact Mass430.20
IUPAC Name(E)-[1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]-(5-methyl-1-phenylpyrazol-4-yl)methanolate
SMILESCc1c(/C([O-])=C2\C(=O)C(=O)N(CC[NH+](C)C)C2c2ccccc2)cnn1-c1ccccc1
InChIInChI=1S/C25H26N4O3/c1-17-20(16-26-29(17)19-12-8-5-9-13-19)23(30)21-22(18-10-6-4-7-11-18)28(15-14-27(2)3)25(32)24(21)31/h4-13,16,22,30H,14-15H2,1-3H3/b23-21+
InChIKeyDVCDCWPDBMOWQK-XTQSDGFTSA-N
XLogP0.55
TPSA82.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

(E)-[2-(4-bromophenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(5-methyl-1-phenylpyrazol-4-yl)methanolate
CID 6155190
[1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-(5-methyl-1-phenylpyrazol-4-yl)methanolate
CID 5145457
(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
(4E,5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 98377451
(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)-[2-(3-chlorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(5-methyl-1-phenylpyrazol-4-yl)methanolate
CID 6307281
[2-(3-chlorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(5-methyl-1-phenylpyrazol-4-yl)methanolate
CID 5227494
[1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]-(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)methanolate
CID 3945035
(E)-[1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate
CID 6056892
(4E,5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 98320008
5-(4-bromophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione
CID 5267216

Frequently Asked Questions

What is the IUPAC name of (E)-[1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]-(5-methyl-1-phenylpyrazol-4-yl)methanolate?
The IUPAC name of (E)-[1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]-(5-methyl-1-phenylpyrazol-4-yl)methanolate (CID 6141946) is (E)-[1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]-(5-methyl-1-phenylpyrazol-4-yl)methanolate.
What is the SMILES notation for (E)-[1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]-(5-methyl-1-phenylpyrazol-4-yl)methanolate?
The canonical SMILES for (E)-[1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]-(5-methyl-1-phenylpyrazol-4-yl)methanolate is Cc1c(/C([O-])=C2\C(=O)C(=O)N(CC[NH+](C)C)C2c2ccccc2)cnn1-c1ccccc1.
What is the InChIKey of (E)-[1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]-(5-methyl-1-phenylpyrazol-4-yl)methanolate?
The InChIKey is DVCDCWPDBMOWQK-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H26N4O3/c1-17-20(16-26-29(17)19-12-8-5-9-13-19)23(30)21-22(18-10-6-4-7-11-18)28(15-14-27(2)3)25(32)24(21)31/h4-13,16,22,30H,14-15H2,1-3H3/b23-21+.
What are the key properties of (E)-[1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]-(5-methyl-1-phenylpyrazol-4-yl)methanolate?
(E)-[1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]-(5-methyl-1-phenylpyrazol-4-yl)methanolate has a molecular weight of 430.51 g/mol, XLogP of 0.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-[1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]-(5-methyl-1-phenylpyrazol-4-yl)methanolate is sourced from PubChem (CID 6141946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).