(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-bromophenyl)pyrazolidine-3,5-dione

C17H11BrN2O4 — CID 2248997

IUPAC(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-bromophenyl)pyrazolidine-3,5-dione
SMILESO=C1NN(c2ccc(Br)cc2)C(=O)/C1=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C17H11BrN2O4/c18-11-2-4-12(5-3-11)20-17(22)13(16(21)19-20)7-10-1-6-14-15(8-10)24-9-23-14/h1-8H,9H2,(H,19,21)/b13-7+
InChIKeyVHVIOEMKQICLHH-NTUHNPAUSA-N
MW387.19 g/mol
LogP2.64
Rot. Bonds2

About (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-bromophenyl)pyrazolidine-3,5-dione

(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-bromophenyl)pyrazolidine-3,5-dione (PubChem CID 2248997) has the molecular formula C17H11BrN2O4 and a molecular weight of 387.19 g/mol. Its IUPAC name is (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-bromophenyl)pyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-bromophenyl)pyrazolidine-3,5-dione
PubChem CID2248997
Molecular FormulaC17H11BrN2O4
Molecular Weight387.19 g/mol
Exact Mass385.99
IUPAC Name(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-bromophenyl)pyrazolidine-3,5-dione
SMILESO=C1NN(c2ccc(Br)cc2)C(=O)/C1=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C17H11BrN2O4/c18-11-2-4-12(5-3-11)20-17(22)13(16(21)19-20)7-10-1-6-14-15(8-10)24-9-23-14/h1-8H,9H2,(H,19,21)/b13-7+
InChIKeyVHVIOEMKQICLHH-NTUHNPAUSA-N
XLogP2.64
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.19
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-benzodioxol-5-ylmethylidene)-1-(4-bromophenyl)pyrazolidine-3,5-dione
CID 1159225
4-(1,3-benzodioxol-5-ylmethylidene)-1-(3-bromophenyl)pyrazolidine-3,5-dione
CID 1075243
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione
CID 2261730
(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(3-chloro-4-fluorophenyl)pyrazolidine-3,5-dione
CID 1371913
4-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-(4-bromophenyl)pyrazolidine-3,5-dione
CID 3116479
(4E)-1-(4-bromophenyl)-4-[(4-morpholin-4-ylphenyl)methylidene]pyrazolidine-3,5-dione
CID 1118296
(4E)-4-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione
CID 2250918
(4E)-1-(4-bromophenyl)-4-[(3-iodophenyl)methylidene]pyrazolidine-3,5-dione
CID 1159268
(4E)-1-(4-bromophenyl)-4-[(3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 1360867
4-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione
CID 1367919
5-(1,3-benzodioxol-5-ylmethylidene)-1-methyl-1,3-diazinane-2,4,6-trione
CID 703523
(5E)-1-(1,3-benzodioxol-5-yl)-5-[[4-[(4-bromophenyl)methoxy]-3-iodophenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 124601147

Frequently Asked Questions

What is the IUPAC name of (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-bromophenyl)pyrazolidine-3,5-dione?
The IUPAC name of (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-bromophenyl)pyrazolidine-3,5-dione (CID 2248997) is (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-bromophenyl)pyrazolidine-3,5-dione.
What is the SMILES notation for (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-bromophenyl)pyrazolidine-3,5-dione?
The canonical SMILES for (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-bromophenyl)pyrazolidine-3,5-dione is O=C1NN(c2ccc(Br)cc2)C(=O)/C1=C/c1ccc2c(c1)OCO2.
What is the InChIKey of (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-bromophenyl)pyrazolidine-3,5-dione?
The InChIKey is VHVIOEMKQICLHH-NTUHNPAUSA-N. The full InChI is InChI=1S/C17H11BrN2O4/c18-11-2-4-12(5-3-11)20-17(22)13(16(21)19-20)7-10-1-6-14-15(8-10)24-9-23-14/h1-8H,9H2,(H,19,21)/b13-7+.
What are the key properties of (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-bromophenyl)pyrazolidine-3,5-dione?
(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-bromophenyl)pyrazolidine-3,5-dione has a molecular weight of 387.19 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-bromophenyl)pyrazolidine-3,5-dione is sourced from PubChem (CID 2248997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).