(4E)-4-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenyl-1,3-oxazol-5-one

C25H16BrN3O2 — CID 5344385

IUPAC(4E)-4-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenyl-1,3-oxazol-5-one
SMILESO=C1OC(c2ccccc2)=N/C1=C/c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1
InChIInChI=1S/C25H16BrN3O2/c26-20-13-11-17(12-14-20)23-19(16-29(28-23)21-9-5-2-6-10-21)15-22-25(30)31-24(27-22)18-7-3-1-4-8-18/h1-16H/b22-15+
InChIKeyILMUVJIIQAIELU-PXLXIMEGSA-N
MW470.33 g/mol
LogP5.65
Rot. Bonds4

About (4E)-4-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenyl-1,3-oxazol-5-one

(4E)-4-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenyl-1,3-oxazol-5-one (PubChem CID 5344385) has the molecular formula C25H16BrN3O2 and a molecular weight of 470.33 g/mol. Its IUPAC name is (4E)-4-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenyl-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenyl-1,3-oxazol-5-one
PubChem CID5344385
Molecular FormulaC25H16BrN3O2
Molecular Weight470.33 g/mol
Exact Mass469.04
IUPAC Name(4E)-4-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenyl-1,3-oxazol-5-one
SMILESO=C1OC(c2ccccc2)=N/C1=C/c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1
InChIInChI=1S/C25H16BrN3O2/c26-20-13-11-17(12-14-20)23-19(16-29(28-23)21-9-5-2-6-10-21)15-22-25(30)31-24(27-22)18-7-3-1-4-8-18/h1-16H/b22-15+
InChIKeyILMUVJIIQAIELU-PXLXIMEGSA-N
XLogP5.65
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.33
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(4E)-4-[(1,3-diphenylpyrazol-4-yl)methylidene]-5-oxo-1,3-oxazol-2-yl]-N,N-diethylbenzenesulfonamide
CID 2329401
(4Z)-4-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 12021347
(4Z)-4-[[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 1351866
(4E)-2-(4-fluorophenyl)-4-[(3-methyl-1-phenylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one
CID 2322900
(4Z)-2-(4-bromophenyl)-4-[(2-bromophenyl)methylidene]-1,3-oxazol-5-one
CID 1103706
2-(4-bromophenyl)-4-[(2-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 4114586
4-[(1-acetyl-3-phenylpyrazol-4-yl)methylidene]-2-(4-tert-butylphenyl)-1,3-oxazol-5-one
CID 2857587
4-[(4-bromo-2-hydroxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 833873
(NZ)-N-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine
CID 5399521
5-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4502250
(4Z)-2-(4-bromophenyl)-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one
CID 2180588
5-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4086174

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenyl-1,3-oxazol-5-one?
The IUPAC name of (4E)-4-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenyl-1,3-oxazol-5-one (CID 5344385) is (4E)-4-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenyl-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-4-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenyl-1,3-oxazol-5-one?
The canonical SMILES for (4E)-4-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenyl-1,3-oxazol-5-one is O=C1OC(c2ccccc2)=N/C1=C/c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1.
What is the InChIKey of (4E)-4-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenyl-1,3-oxazol-5-one?
The InChIKey is ILMUVJIIQAIELU-PXLXIMEGSA-N. The full InChI is InChI=1S/C25H16BrN3O2/c26-20-13-11-17(12-14-20)23-19(16-29(28-23)21-9-5-2-6-10-21)15-22-25(30)31-24(27-22)18-7-3-1-4-8-18/h1-16H/b22-15+.
What are the key properties of (4E)-4-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenyl-1,3-oxazol-5-one?
(4E)-4-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenyl-1,3-oxazol-5-one has a molecular weight of 470.33 g/mol, XLogP of 5.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenyl-1,3-oxazol-5-one is sourced from PubChem (CID 5344385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).