methyl 3-[3-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate

C24H21N3O4 — CID 3283822

IUPACmethyl 3-[3-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate
SMILESCOC(=O)c1cccc(-n2c(C)cc(C=C3C(=O)NN(c4ccccc4)C3=O)c2C)c1
InChIInChI=1S/C24H21N3O4/c1-15-12-18(16(2)26(15)20-11-7-8-17(13-20)24(30)31-3)14-21-22(28)25-27(23(21)29)19-9-5-4-6-10-19/h4-14H,1-3H3,(H,25,28)
InChIKeyQCJSQZGSGXBOLW-UHFFFAOYSA-N
MW415.45 g/mol
LogP3.34
Rot. Bonds4

About methyl 3-[3-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate

methyl 3-[3-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate (PubChem CID 3283822) has the molecular formula C24H21N3O4 and a molecular weight of 415.45 g/mol. Its IUPAC name is methyl 3-[3-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate
PubChem CID3283822
Molecular FormulaC24H21N3O4
Molecular Weight415.45 g/mol
Exact Mass415.15
IUPAC Namemethyl 3-[3-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate
SMILESCOC(=O)c1cccc(-n2c(C)cc(C=C3C(=O)NN(c4ccccc4)C3=O)c2C)c1
InChIInChI=1S/C24H21N3O4/c1-15-12-18(16(2)26(15)20-11-7-8-17(13-20)24(30)31-3)14-21-22(28)25-27(23(21)29)19-9-5-4-6-10-19/h4-14H,1-3H3,(H,25,28)
InChIKeyQCJSQZGSGXBOLW-UHFFFAOYSA-N
XLogP3.34
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 53.34
H-Bond Donors ≤ 51
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

4-[[1-(3-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 4971971
ethyl 4-[3-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 50872161
methyl 3-[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 126007209
(4E)-4-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 1190985
3-[3-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid
CID 3467615
4-[[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 4528773
4-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 4285876
methyl 3-[3-[(E)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 1339967
4-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3337404
4-[[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 4309791
propan-2-yl 2-[4-[3-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]phenoxy]acetate
CID 5129480
(4Z)-4-[[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 124548529

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The IUPAC name of methyl 3-[3-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate (CID 3283822) is methyl 3-[3-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate.
What is the SMILES notation for methyl 3-[3-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The canonical SMILES for methyl 3-[3-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate is COC(=O)c1cccc(-n2c(C)cc(C=C3C(=O)NN(c4ccccc4)C3=O)c2C)c1.
What is the InChIKey of methyl 3-[3-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The InChIKey is QCJSQZGSGXBOLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O4/c1-15-12-18(16(2)26(15)20-11-7-8-17(13-20)24(30)31-3)14-21-22(28)25-27(23(21)29)19-9-5-4-6-10-19/h4-14H,1-3H3,(H,25,28).
What are the key properties of methyl 3-[3-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate?
methyl 3-[3-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate has a molecular weight of 415.45 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate is sourced from PubChem (CID 3283822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).