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

C16H10BrFN2O2 — CID 1238501

IUPAC(4E)-4-[(3-bromophenyl)methylidene]-1-(4-fluorophenyl)pyrazolidine-3,5-dione
SMILESO=C1NN(c2ccc(F)cc2)C(=O)/C1=C/c1cccc(Br)c1
InChIInChI=1S/C16H10BrFN2O2/c17-11-3-1-2-10(8-11)9-14-15(21)19-20(16(14)22)13-6-4-12(18)5-7-13/h1-9H,(H,19,21)/b14-9+
InChIKeyRTEKNBYTRIEQPO-NTEUORMPSA-N
MW361.17 g/mol
LogP3.05
Rot. Bonds2

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

(4E)-4-[(3-bromophenyl)methylidene]-1-(4-fluorophenyl)pyrazolidine-3,5-dione (PubChem CID 1238501) has the molecular formula C16H10BrFN2O2 and a molecular weight of 361.17 g/mol. Its IUPAC name is (4E)-4-[(3-bromophenyl)methylidene]-1-(4-fluorophenyl)pyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4E)-4-[(3-bromophenyl)methylidene]-1-(4-fluorophenyl)pyrazolidine-3,5-dione
PubChem CID1238501
Molecular FormulaC16H10BrFN2O2
Molecular Weight361.17 g/mol
Exact Mass359.99
IUPAC Name(4E)-4-[(3-bromophenyl)methylidene]-1-(4-fluorophenyl)pyrazolidine-3,5-dione
SMILESO=C1NN(c2ccc(F)cc2)C(=O)/C1=C/c1cccc(Br)c1
InChIInChI=1S/C16H10BrFN2O2/c17-11-3-1-2-10(8-11)9-14-15(21)19-20(16(14)22)13-6-4-12(18)5-7-13/h1-9H,(H,19,21)/b14-9+
InChIKeyRTEKNBYTRIEQPO-NTEUORMPSA-N
XLogP3.05
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.17
LogP ≤ 53.05
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

4-Benzylidene-1-(4-iodophenyl)-3,5-pyrazolidinedione
CID 1049055
4-(4-Iodobenzylidene)-1-(4-iodophenyl)pyrazolidine-3,5-dione
CID 10301426
4-Benzylidene-1-phenyl-pyrazolidine-3,5-dione
CID 834001
3,5-Pyrazolidinedione, 4-[(4-fluorophenyl)methylene]-1-phenyl-
CID 2241713
1-(4-Bromophenyl)-4-(1-methylpropylidene)-3,5-pyrazolidinedione
CID 686135
4-Benzyliden-1-phenyl-3,5-dioxopyrazolidine
CID 316119
4-Benzylidene-1-(3-bromo-phenyl)-pyrazolidine-3,5-dione
CID 696240
(4E)-4-[(3-fluorophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 5345627
4-(4-Bromobenzylidene)-1-phenylpyrazolidine-3,5-dione
CID 5286125
4-(4-Fluorobenzylidene)-1-(4-methylphenyl)-3,5-pyrazolidinedione
CID 1780341
4-(4-Fluorobenzylidene)-1-(4-iodophenyl)-3,5-pyrazolidinedione
CID 2264754
4-(4-Fluorobenzylidene)-1-(4-fluorophenyl)-3,5-pyrazolidinedione
CID 686464

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-bromophenyl)methylidene]-1-(4-fluorophenyl)pyrazolidine-3,5-dione?
The IUPAC name of (4E)-4-[(3-bromophenyl)methylidene]-1-(4-fluorophenyl)pyrazolidine-3,5-dione (CID 1238501) is (4E)-4-[(3-bromophenyl)methylidene]-1-(4-fluorophenyl)pyrazolidine-3,5-dione.
What is the SMILES notation for (4E)-4-[(3-bromophenyl)methylidene]-1-(4-fluorophenyl)pyrazolidine-3,5-dione?
The canonical SMILES for (4E)-4-[(3-bromophenyl)methylidene]-1-(4-fluorophenyl)pyrazolidine-3,5-dione is O=C1NN(c2ccc(F)cc2)C(=O)/C1=C/c1cccc(Br)c1.
What is the InChIKey of (4E)-4-[(3-bromophenyl)methylidene]-1-(4-fluorophenyl)pyrazolidine-3,5-dione?
The InChIKey is RTEKNBYTRIEQPO-NTEUORMPSA-N. The full InChI is InChI=1S/C16H10BrFN2O2/c17-11-3-1-2-10(8-11)9-14-15(21)19-20(16(14)22)13-6-4-12(18)5-7-13/h1-9H,(H,19,21)/b14-9+.
What are the key properties of (4E)-4-[(3-bromophenyl)methylidene]-1-(4-fluorophenyl)pyrazolidine-3,5-dione?
(4E)-4-[(3-bromophenyl)methylidene]-1-(4-fluorophenyl)pyrazolidine-3,5-dione has a molecular weight of 361.17 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3-bromophenyl)methylidene]-1-(4-fluorophenyl)pyrazolidine-3,5-dione is sourced from PubChem (CID 1238501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).