(4E)-1-(4-bromophenyl)-4-[(3-iodophenyl)methylidene]pyrazolidine-3,5-dione

C16H10BrIN2O2 — CID 1159268

IUPAC(4E)-1-(4-bromophenyl)-4-[(3-iodophenyl)methylidene]pyrazolidine-3,5-dione
SMILESO=C1NN(c2ccc(Br)cc2)C(=O)/C1=C/c1cccc(I)c1
InChIInChI=1S/C16H10BrIN2O2/c17-11-4-6-13(7-5-11)20-16(22)14(15(21)19-20)9-10-2-1-3-12(18)8-10/h1-9H,(H,19,21)/b14-9+
InChIKeyUNSNJYNPHNWOBU-NTEUORMPSA-N
MW469.08 g/mol
LogP3.52
Rot. Bonds2

About (4E)-1-(4-bromophenyl)-4-[(3-iodophenyl)methylidene]pyrazolidine-3,5-dione

(4E)-1-(4-bromophenyl)-4-[(3-iodophenyl)methylidene]pyrazolidine-3,5-dione (PubChem CID 1159268) has the molecular formula C16H10BrIN2O2 and a molecular weight of 469.08 g/mol. Its IUPAC name is (4E)-1-(4-bromophenyl)-4-[(3-iodophenyl)methylidene]pyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4E)-1-(4-bromophenyl)-4-[(3-iodophenyl)methylidene]pyrazolidine-3,5-dione
PubChem CID1159268
Molecular FormulaC16H10BrIN2O2
Molecular Weight469.08 g/mol
Exact Mass467.90
IUPAC Name(4E)-1-(4-bromophenyl)-4-[(3-iodophenyl)methylidene]pyrazolidine-3,5-dione
SMILESO=C1NN(c2ccc(Br)cc2)C(=O)/C1=C/c1cccc(I)c1
InChIInChI=1S/C16H10BrIN2O2/c17-11-4-6-13(7-5-11)20-16(22)14(15(21)19-20)9-10-2-1-3-12(18)8-10/h1-9H,(H,19,21)/b14-9+
InChIKeyUNSNJYNPHNWOBU-NTEUORMPSA-N
XLogP3.52
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.08
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_D(46)', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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)-1-(4-bromophenyl)-4-[(3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 1360867
4-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-(4-bromophenyl)pyrazolidine-3,5-dione
CID 3116479
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)-1-(4-fluorophenyl)-4-[(3-hydroxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 839801
(4Z)-4-[(3-fluorophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 5395420
1-(4-bromophenyl)-4-[(2-fluorophenyl)methylidene]pyrazolidine-3,5-dione
CID 3097787
(4E)-1-(4-bromophenyl)-4-[(4-morpholin-4-ylphenyl)methylidene]pyrazolidine-3,5-dione
CID 1118296
(4Z)-4-[(4-hydroxy-3-iodophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126404338
4-[(3-methoxyphenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione
CID 695134
(4Z)-4-benzylidene-1-(4-chlorophenyl)pyrazolidine-3,5-dione
CID 834076
(4Z)-4-benzylidene-1-(3,4-dichlorophenyl)pyrazolidine-3,5-dione
CID 748300

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(4-bromophenyl)-4-[(3-iodophenyl)methylidene]pyrazolidine-3,5-dione?
The IUPAC name of (4E)-1-(4-bromophenyl)-4-[(3-iodophenyl)methylidene]pyrazolidine-3,5-dione (CID 1159268) is (4E)-1-(4-bromophenyl)-4-[(3-iodophenyl)methylidene]pyrazolidine-3,5-dione.
What is the SMILES notation for (4E)-1-(4-bromophenyl)-4-[(3-iodophenyl)methylidene]pyrazolidine-3,5-dione?
The canonical SMILES for (4E)-1-(4-bromophenyl)-4-[(3-iodophenyl)methylidene]pyrazolidine-3,5-dione is O=C1NN(c2ccc(Br)cc2)C(=O)/C1=C/c1cccc(I)c1.
What is the InChIKey of (4E)-1-(4-bromophenyl)-4-[(3-iodophenyl)methylidene]pyrazolidine-3,5-dione?
The InChIKey is UNSNJYNPHNWOBU-NTEUORMPSA-N. The full InChI is InChI=1S/C16H10BrIN2O2/c17-11-4-6-13(7-5-11)20-16(22)14(15(21)19-20)9-10-2-1-3-12(18)8-10/h1-9H,(H,19,21)/b14-9+.
What are the key properties of (4E)-1-(4-bromophenyl)-4-[(3-iodophenyl)methylidene]pyrazolidine-3,5-dione?
(4E)-1-(4-bromophenyl)-4-[(3-iodophenyl)methylidene]pyrazolidine-3,5-dione has a molecular weight of 469.08 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(4-bromophenyl)-4-[(3-iodophenyl)methylidene]pyrazolidine-3,5-dione is sourced from PubChem (CID 1159268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).