1-(4-bromophenyl)-4-[(2-fluorophenyl)methylidene]pyrazolidine-3,5-dione

C16H10BrFN2O2 — CID 3097787

IUPAC1-(4-bromophenyl)-4-[(2-fluorophenyl)methylidene]pyrazolidine-3,5-dione
SMILESO=C1NN(c2ccc(Br)cc2)C(=O)C1=Cc1ccccc1F
InChIInChI=1S/C16H10BrFN2O2/c17-11-5-7-12(8-6-11)20-16(22)13(15(21)19-20)9-10-3-1-2-4-14(10)18/h1-9H,(H,19,21)
InChIKeyKKOWBOCFAUTUGH-UHFFFAOYSA-N
MW361.17 g/mol
LogP3.05
Rot. Bonds2

About 1-(4-bromophenyl)-4-[(2-fluorophenyl)methylidene]pyrazolidine-3,5-dione

1-(4-bromophenyl)-4-[(2-fluorophenyl)methylidene]pyrazolidine-3,5-dione (PubChem CID 3097787) has the molecular formula C16H10BrFN2O2 and a molecular weight of 361.17 g/mol. Its IUPAC name is 1-(4-bromophenyl)-4-[(2-fluorophenyl)methylidene]pyrazolidine-3,5-dione.

Molecular Properties

Compound Name1-(4-bromophenyl)-4-[(2-fluorophenyl)methylidene]pyrazolidine-3,5-dione
PubChem CID3097787
Molecular FormulaC16H10BrFN2O2
Molecular Weight361.17 g/mol
Exact Mass359.99
IUPAC Name1-(4-bromophenyl)-4-[(2-fluorophenyl)methylidene]pyrazolidine-3,5-dione
SMILESO=C1NN(c2ccc(Br)cc2)C(=O)C1=Cc1ccccc1F
InChIInChI=1S/C16H10BrFN2O2/c17-11-5-7-12(8-6-11)20-16(22)13(15(21)19-20)9-10-3-1-2-4-14(10)18/h1-9H,(H,19,21)
InChIKeyKKOWBOCFAUTUGH-UHFFFAOYSA-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

(4Z)-4-[(2-bromophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6146053
(4E)-4-[(2-hydroxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 2251098
1-(4-bromophenyl)-4-[3-(2-chlorophenyl)prop-2-enylidene]pyrazolidine-3,5-dione
CID 1368526
(4E)-4-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 2254204
ethyl 2-[2-[(Z)-[1-(4-bromophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]phenoxy]acetate
CID 1016366
(4E)-1-(4-bromophenyl)-4-[(3-iodophenyl)methylidene]pyrazolidine-3,5-dione
CID 1159268
(4Z)-1-(4-bromophenyl)-4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]pyrazolidine-3,5-dione
CID 2248252
1-(4-bromophenyl)-4-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]pyrazolidine-3,5-dione
CID 2851531
4-[(2-chloro-6-fluorophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 74696440
4-[[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 4528773
4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 2853414
(4Z)-4-benzylidene-1-(4-chlorophenyl)pyrazolidine-3,5-dione
CID 834076

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-4-[(2-fluorophenyl)methylidene]pyrazolidine-3,5-dione?
The IUPAC name of 1-(4-bromophenyl)-4-[(2-fluorophenyl)methylidene]pyrazolidine-3,5-dione (CID 3097787) is 1-(4-bromophenyl)-4-[(2-fluorophenyl)methylidene]pyrazolidine-3,5-dione.
What is the SMILES notation for 1-(4-bromophenyl)-4-[(2-fluorophenyl)methylidene]pyrazolidine-3,5-dione?
The canonical SMILES for 1-(4-bromophenyl)-4-[(2-fluorophenyl)methylidene]pyrazolidine-3,5-dione is O=C1NN(c2ccc(Br)cc2)C(=O)C1=Cc1ccccc1F.
What is the InChIKey of 1-(4-bromophenyl)-4-[(2-fluorophenyl)methylidene]pyrazolidine-3,5-dione?
The InChIKey is KKOWBOCFAUTUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrFN2O2/c17-11-5-7-12(8-6-11)20-16(22)13(15(21)19-20)9-10-3-1-2-4-14(10)18/h1-9H,(H,19,21).
What are the key properties of 1-(4-bromophenyl)-4-[(2-fluorophenyl)methylidene]pyrazolidine-3,5-dione?
1-(4-bromophenyl)-4-[(2-fluorophenyl)methylidene]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 1-(4-bromophenyl)-4-[(2-fluorophenyl)methylidene]pyrazolidine-3,5-dione is sourced from PubChem (CID 3097787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).