ethyl 4-[3-[(1,2-dimethyl-3,5-dioxopyrazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate

C21H23N3O4 — CID 166973035

IUPACethyl 4-[3-[(1,2-dimethyl-3,5-dioxopyrazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2c(C)cc(C=C3C(=O)N(C)N(C)C3=O)c2C)cc1
InChIInChI=1S/C21H23N3O4/c1-6-28-21(27)15-7-9-17(10-8-15)24-13(2)11-16(14(24)3)12-18-19(25)22(4)23(5)20(18)26/h7-12H,6H2,1-5H3
InChIKeyJABDQGQXBXPIMC-UHFFFAOYSA-N
MW381.43 g/mol
LogP2.50
Rot. Bonds4

About ethyl 4-[3-[(1,2-dimethyl-3,5-dioxopyrazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate

ethyl 4-[3-[(1,2-dimethyl-3,5-dioxopyrazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate (PubChem CID 166973035) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is ethyl 4-[3-[(1,2-dimethyl-3,5-dioxopyrazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-[(1,2-dimethyl-3,5-dioxopyrazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate
PubChem CID166973035
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Nameethyl 4-[3-[(1,2-dimethyl-3,5-dioxopyrazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2c(C)cc(C=C3C(=O)N(C)N(C)C3=O)c2C)cc1
InChIInChI=1S/C21H23N3O4/c1-6-28-21(27)15-7-9-17(10-8-15)24-13(2)11-16(14(24)3)12-18-19(25)22(4)23(5)20(18)26/h7-12H,6H2,1-5H3
InChIKeyJABDQGQXBXPIMC-UHFFFAOYSA-N
XLogP2.50
TPSA71.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_D(46)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 1109676
ethyl 4-[3-[(Z)-(1-benzyl-2-butyl-3,5-dioxopyrazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 166973029
ethyl 4-[2,5-dimethyl-3-[(E)-[1-(4-methylphenyl)-2,4,6-trioxo-3-phenyl-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoate
CID 124533036
ethyl 4-[3-[(Z)-(1-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 2186568
ethyl 4-[3-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 50872161
ethyl 4-[3-[(E)-(1-ethyl-2-oxoindol-3-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 126204039
ethyl 4-[2,5-dimethyl-3-[(E)-[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoate
CID 5441977
ethyl 4-[3-[[1-(2-methoxyethyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 91970235
methyl 4-[3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 1363363
methyl 4-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1-(4-ethoxycarbonylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 4033799
ethyl 4-[3-[(E)-[4,6-dioxo-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 126234980
ethyl 4-[3-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 126138203

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[(1,2-dimethyl-3,5-dioxopyrazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The IUPAC name of ethyl 4-[3-[(1,2-dimethyl-3,5-dioxopyrazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate (CID 166973035) is ethyl 4-[3-[(1,2-dimethyl-3,5-dioxopyrazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[3-[(1,2-dimethyl-3,5-dioxopyrazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The canonical SMILES for ethyl 4-[3-[(1,2-dimethyl-3,5-dioxopyrazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate is CCOC(=O)c1ccc(-n2c(C)cc(C=C3C(=O)N(C)N(C)C3=O)c2C)cc1.
What is the InChIKey of ethyl 4-[3-[(1,2-dimethyl-3,5-dioxopyrazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The InChIKey is JABDQGQXBXPIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-6-28-21(27)15-7-9-17(10-8-15)24-13(2)11-16(14(24)3)12-18-19(25)22(4)23(5)20(18)26/h7-12H,6H2,1-5H3.
What are the key properties of ethyl 4-[3-[(1,2-dimethyl-3,5-dioxopyrazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate?
ethyl 4-[3-[(1,2-dimethyl-3,5-dioxopyrazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate has a molecular weight of 381.43 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[(1,2-dimethyl-3,5-dioxopyrazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate is sourced from PubChem (CID 166973035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).