4-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-(4-bromophenyl)pyrazolidine-3,5-dione

C18H15Br2N3O2 — CID 3116479

IUPAC4-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-(4-bromophenyl)pyrazolidine-3,5-dione
SMILESCN(C)c1ccc(C=C2C(=O)NN(c3ccc(Br)cc3)C2=O)cc1Br
InChIInChI=1S/C18H15Br2N3O2/c1-22(2)16-8-3-11(10-15(16)20)9-14-17(24)21-23(18(14)25)13-6-4-12(19)5-7-13/h3-10H,1-2H3,(H,21,24)
InChIKeyKVXFDGYJOVOZJE-UHFFFAOYSA-N
MW465.15 g/mol
LogP3.74
Rot. Bonds3

About 4-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-(4-bromophenyl)pyrazolidine-3,5-dione

4-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-(4-bromophenyl)pyrazolidine-3,5-dione (PubChem CID 3116479) has the molecular formula C18H15Br2N3O2 and a molecular weight of 465.15 g/mol. Its IUPAC name is 4-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-(4-bromophenyl)pyrazolidine-3,5-dione.

Molecular Properties

Compound Name4-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-(4-bromophenyl)pyrazolidine-3,5-dione
PubChem CID3116479
Molecular FormulaC18H15Br2N3O2
Molecular Weight465.15 g/mol
Exact Mass462.95
IUPAC Name4-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-(4-bromophenyl)pyrazolidine-3,5-dione
SMILESCN(C)c1ccc(C=C2C(=O)NN(c3ccc(Br)cc3)C2=O)cc1Br
InChIInChI=1S/C18H15Br2N3O2/c1-22(2)16-8-3-11(10-15(16)20)9-14-17(24)21-23(18(14)25)13-6-4-12(19)5-7-13/h3-10H,1-2H3,(H,21,24)
InChIKeyKVXFDGYJOVOZJE-UHFFFAOYSA-N
XLogP3.74
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.15
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', '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

(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-bromophenyl)pyrazolidine-3,5-dione
CID 2248997
4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-bromophenyl)pyrazolidine-3,5-dione
CID 1159225
(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
1-(4-chlorophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]pyrazolidine-3,5-dione
CID 3624163
(4Z)-1-(4-bromophenyl)-4-[(4-methoxy-3-nitrophenyl)methylidene]pyrazolidine-3,5-dione
CID 1368227
1-(4-bromophenyl)-4-[(4-methoxy-3-nitrophenyl)methylidene]pyrazolidine-3,5-dione
CID 2850457
(4E)-1-(4-bromophenyl)-4-[(4-morpholin-4-ylphenyl)methylidene]pyrazolidine-3,5-dione
CID 1118296
1-(4-bromophenyl)-4-[(2-fluorophenyl)methylidene]pyrazolidine-3,5-dione
CID 3097787
(4Z)-4-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6082627
(5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 2481168
4-[[2-[(4-bromophenyl)methoxy]-4-(dimethylamino)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 5034071

Frequently Asked Questions

What is the IUPAC name of 4-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-(4-bromophenyl)pyrazolidine-3,5-dione?
The IUPAC name of 4-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-(4-bromophenyl)pyrazolidine-3,5-dione (CID 3116479) is 4-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-(4-bromophenyl)pyrazolidine-3,5-dione.
What is the SMILES notation for 4-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-(4-bromophenyl)pyrazolidine-3,5-dione?
The canonical SMILES for 4-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-(4-bromophenyl)pyrazolidine-3,5-dione is CN(C)c1ccc(C=C2C(=O)NN(c3ccc(Br)cc3)C2=O)cc1Br.
What is the InChIKey of 4-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-(4-bromophenyl)pyrazolidine-3,5-dione?
The InChIKey is KVXFDGYJOVOZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Br2N3O2/c1-22(2)16-8-3-11(10-15(16)20)9-14-17(24)21-23(18(14)25)13-6-4-12(19)5-7-13/h3-10H,1-2H3,(H,21,24).
What are the key properties of 4-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-(4-bromophenyl)pyrazolidine-3,5-dione?
4-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-(4-bromophenyl)pyrazolidine-3,5-dione has a molecular weight of 465.15 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-(4-bromophenyl)pyrazolidine-3,5-dione is sourced from PubChem (CID 3116479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).