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

C20H13BrClN3O2 — CID 98309363

IUPAC(4E)-2-(3-bromophenyl)-4-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one
SMILESCc1nn(-c2ccccc2)c(Cl)c1/C=C1/N=C(c2cccc(Br)c2)OC1=O
InChIInChI=1S/C20H13BrClN3O2/c1-12-16(18(22)25(24-12)15-8-3-2-4-9-15)11-17-20(26)27-19(23-17)13-6-5-7-14(21)10-13/h2-11H,1H3/b17-11+
InChIKeyCEBWRMOYPFXLKA-GZTJUZNOSA-N
MW442.70 g/mol
LogP4.94
Rot. Bonds3

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

(4E)-2-(3-bromophenyl)-4-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one (PubChem CID 98309363) has the molecular formula C20H13BrClN3O2 and a molecular weight of 442.70 g/mol. Its IUPAC name is (4E)-2-(3-bromophenyl)-4-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-2-(3-bromophenyl)-4-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one
PubChem CID98309363
Molecular FormulaC20H13BrClN3O2
Molecular Weight442.70 g/mol
Exact Mass440.99
IUPAC Name(4E)-2-(3-bromophenyl)-4-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one
SMILESCc1nn(-c2ccccc2)c(Cl)c1/C=C1/N=C(c2cccc(Br)c2)OC1=O
InChIInChI=1S/C20H13BrClN3O2/c1-12-16(18(22)25(24-12)15-8-3-2-4-9-15)11-17-20(26)27-19(23-17)13-6-5-7-14(21)10-13/h2-11H,1H3/b17-11+
InChIKeyCEBWRMOYPFXLKA-GZTJUZNOSA-N
XLogP4.94
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.70
LogP ≤ 54.94
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

(4E)-2-(3-bromophenyl)-4-[(2-chlorophenyl)methylidene]-1,3-oxazol-5-one
CID 2302615
2-(3-bromophenyl)-4-[(2,4-dichloro-1,3-thiazol-5-yl)methylidene]-1,3-oxazol-5-one
CID 76870476
(4Z)-2-(3-bromophenyl)-4-[(5-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one
CID 2687387
(4Z)-2-(3-bromophenyl)-4-[(5-methylfuran-2-yl)methylidene]-1,3-oxazol-5-one
CID 6519658
2-(3-bromophenyl)-4-but-2-enylidene-1,3-oxazol-5-one
CID 3253339
2-(3-bromophenyl)-4-[(3-phenoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 5041455
4-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-(4-methylphenyl)-1H-imidazol-5-one
CID 135507169
2-(4-fluorophenyl)-4-[(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one
CID 3708304
(4E)-2-(3-bromophenyl)-4-[(Z)-2-methyl-3-phenylprop-2-enylidene]-1,3-oxazol-5-one
CID 6990746
(4Z)-2-(3-bromophenyl)-4-[(2-ethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 1353722
(4Z)-2-(3-bromophenyl)-4-[[4-(dipropylamino)phenyl]methylidene]-1,3-oxazol-5-one
CID 171981191
2-(3-bromophenyl)-4-[(2,5-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2875015

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(3-bromophenyl)-4-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4E)-2-(3-bromophenyl)-4-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one (CID 98309363) is (4E)-2-(3-bromophenyl)-4-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-2-(3-bromophenyl)-4-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-2-(3-bromophenyl)-4-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one is Cc1nn(-c2ccccc2)c(Cl)c1/C=C1/N=C(c2cccc(Br)c2)OC1=O.
What is the InChIKey of (4E)-2-(3-bromophenyl)-4-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one?
The InChIKey is CEBWRMOYPFXLKA-GZTJUZNOSA-N. The full InChI is InChI=1S/C20H13BrClN3O2/c1-12-16(18(22)25(24-12)15-8-3-2-4-9-15)11-17-20(26)27-19(23-17)13-6-5-7-14(21)10-13/h2-11H,1H3/b17-11+.
What are the key properties of (4E)-2-(3-bromophenyl)-4-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one?
(4E)-2-(3-bromophenyl)-4-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one has a molecular weight of 442.70 g/mol, XLogP of 4.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(3-bromophenyl)-4-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 98309363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).