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

C21H14IN3O3 — CID 1100196

IUPAC(4E)-4-[(1-acetyl-3-phenylpyrazol-4-yl)methylidene]-2-(3-iodophenyl)-1,3-oxazol-5-one
SMILESCC(=O)n1cc(/C=C2/N=C(c3cccc(I)c3)OC2=O)c(-c2ccccc2)n1
InChIInChI=1S/C21H14IN3O3/c1-13(26)25-12-16(19(24-25)14-6-3-2-4-7-14)11-18-21(27)28-20(23-18)15-8-5-9-17(22)10-15/h2-12H,1H3/b18-11+
InChIKeyNGDMFKUYJDCRJA-WOJGMQOQSA-N
MW483.27 g/mol
LogP4.16
Rot. Bonds3

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

(4E)-4-[(1-acetyl-3-phenylpyrazol-4-yl)methylidene]-2-(3-iodophenyl)-1,3-oxazol-5-one (PubChem CID 1100196) has the molecular formula C21H14IN3O3 and a molecular weight of 483.27 g/mol. Its IUPAC name is (4E)-4-[(1-acetyl-3-phenylpyrazol-4-yl)methylidene]-2-(3-iodophenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(1-acetyl-3-phenylpyrazol-4-yl)methylidene]-2-(3-iodophenyl)-1,3-oxazol-5-one
PubChem CID1100196
Molecular FormulaC21H14IN3O3
Molecular Weight483.27 g/mol
Exact Mass483.01
IUPAC Name(4E)-4-[(1-acetyl-3-phenylpyrazol-4-yl)methylidene]-2-(3-iodophenyl)-1,3-oxazol-5-one
SMILESCC(=O)n1cc(/C=C2/N=C(c3cccc(I)c3)OC2=O)c(-c2ccccc2)n1
InChIInChI=1S/C21H14IN3O3/c1-13(26)25-12-16(19(24-25)14-6-3-2-4-7-14)11-18-21(27)28-20(23-18)15-8-5-9-17(22)10-15/h2-12H,1H3/b18-11+
InChIKeyNGDMFKUYJDCRJA-WOJGMQOQSA-N
XLogP4.16
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.27
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-4-[(1-acetyl-3-phenylpyrazol-4-yl)methylidene]-2-(3-iodophenyl)-1,3-oxazol-5-one
CID 1100197
4-[(1-acetyl-3-phenylpyrazol-4-yl)methylidene]-2-(4-tert-butylphenyl)-1,3-oxazol-5-one
CID 2857587
(4E)-2-(3-iodophenyl)-4-[(4-iodophenyl)methylidene]-1,3-oxazol-5-one
CID 11838092
(4Z)-4-[(2,3-dimethoxyphenyl)methylidene]-2-(3-iodophenyl)-1,3-oxazol-5-one
CID 1354608
(4Z)-2-(3-iodophenyl)-4-[(3-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 1270634
(4E)-2-(3-iodophenyl)-4-[(3-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 1270633
(4Z)-4-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 12021347
2-(3-iodophenyl)-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 4043629
(4E)-4-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 5344385
4-[(2-iodophenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 1270631
(4Z)-4-[(3-iodophenyl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one
CID 6536594
(4Z)-4-[(2-iodophenyl)methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one
CID 55346702

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(1-acetyl-3-phenylpyrazol-4-yl)methylidene]-2-(3-iodophenyl)-1,3-oxazol-5-one?
The IUPAC name of (4E)-4-[(1-acetyl-3-phenylpyrazol-4-yl)methylidene]-2-(3-iodophenyl)-1,3-oxazol-5-one (CID 1100196) is (4E)-4-[(1-acetyl-3-phenylpyrazol-4-yl)methylidene]-2-(3-iodophenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-4-[(1-acetyl-3-phenylpyrazol-4-yl)methylidene]-2-(3-iodophenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4E)-4-[(1-acetyl-3-phenylpyrazol-4-yl)methylidene]-2-(3-iodophenyl)-1,3-oxazol-5-one is CC(=O)n1cc(/C=C2/N=C(c3cccc(I)c3)OC2=O)c(-c2ccccc2)n1.
What is the InChIKey of (4E)-4-[(1-acetyl-3-phenylpyrazol-4-yl)methylidene]-2-(3-iodophenyl)-1,3-oxazol-5-one?
The InChIKey is NGDMFKUYJDCRJA-WOJGMQOQSA-N. The full InChI is InChI=1S/C21H14IN3O3/c1-13(26)25-12-16(19(24-25)14-6-3-2-4-7-14)11-18-21(27)28-20(23-18)15-8-5-9-17(22)10-15/h2-12H,1H3/b18-11+.
What are the key properties of (4E)-4-[(1-acetyl-3-phenylpyrazol-4-yl)methylidene]-2-(3-iodophenyl)-1,3-oxazol-5-one?
(4E)-4-[(1-acetyl-3-phenylpyrazol-4-yl)methylidene]-2-(3-iodophenyl)-1,3-oxazol-5-one has a molecular weight of 483.27 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(1-acetyl-3-phenylpyrazol-4-yl)methylidene]-2-(3-iodophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 1100196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).