4-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione

C17H10BrClN2O4 — CID 1367919

IUPAC4-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione
SMILESO=C1NN(c2cccc(Cl)c2)C(=O)C1=Cc1cc2c(cc1Br)OCO2
InChIInChI=1S/C17H10BrClN2O4/c18-13-7-15-14(24-8-25-15)5-9(13)4-12-16(22)20-21(17(12)23)11-3-1-2-10(19)6-11/h1-7H,8H2,(H,20,22)
InChIKeyKIRYNGXCMRHHRL-UHFFFAOYSA-N
MW421.63 g/mol
LogP3.29
Rot. Bonds2

About 4-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione

4-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione (PubChem CID 1367919) has the molecular formula C17H10BrClN2O4 and a molecular weight of 421.63 g/mol. Its IUPAC name is 4-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione.

Molecular Properties

Compound Name4-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione
PubChem CID1367919
Molecular FormulaC17H10BrClN2O4
Molecular Weight421.63 g/mol
Exact Mass419.95
IUPAC Name4-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione
SMILESO=C1NN(c2cccc(Cl)c2)C(=O)C1=Cc1cc2c(cc1Br)OCO2
InChIInChI=1S/C17H10BrClN2O4/c18-13-7-15-14(24-8-25-15)5-9(13)4-12-16(22)20-21(17(12)23)11-3-1-2-10(19)6-11/h1-7H,8H2,(H,20,22)
InChIKeyKIRYNGXCMRHHRL-UHFFFAOYSA-N
XLogP3.29
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.63
LogP ≤ 53.29
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

(4E)-4-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione
CID 2250918
4-(1,3-benzodioxol-5-ylmethylidene)-1-(3-bromophenyl)pyrazolidine-3,5-dione
CID 1075243
5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 1362767
(4E)-4-[(5-chloro-2-hydroxyphenyl)methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione
CID 2250701
4-benzylidene-1-(3-chlorophenyl)pyrazolidine-3,5-dione
CID 3100876
1-(4-chlorophenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]pyrazolidine-3,5-dione
CID 3551712
(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(3-chloro-4-fluorophenyl)pyrazolidine-3,5-dione
CID 1371913
4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-bromophenyl)pyrazolidine-3,5-dione
CID 1159225
(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-bromophenyl)pyrazolidine-3,5-dione
CID 2248997
(4Z)-4-[(3-bromo-4-methoxyphenyl)methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione
CID 1048742
(4E)-1-(3-chlorophenyl)-4-[(2-ethoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 832164
4-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3595366

Frequently Asked Questions

What is the IUPAC name of 4-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione?
The IUPAC name of 4-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione (CID 1367919) is 4-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione.
What is the SMILES notation for 4-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione?
The canonical SMILES for 4-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione is O=C1NN(c2cccc(Cl)c2)C(=O)C1=Cc1cc2c(cc1Br)OCO2.
What is the InChIKey of 4-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione?
The InChIKey is KIRYNGXCMRHHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrClN2O4/c18-13-7-15-14(24-8-25-15)5-9(13)4-12-16(22)20-21(17(12)23)11-3-1-2-10(19)6-11/h1-7H,8H2,(H,20,22).
What are the key properties of 4-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione?
4-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione has a molecular weight of 421.63 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione is sourced from PubChem (CID 1367919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).