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

C25H23N3O3 — CID 2857587

IUPAC4-[(1-acetyl-3-phenylpyrazol-4-yl)methylidene]-2-(4-tert-butylphenyl)-1,3-oxazol-5-one
SMILESCC(=O)n1cc(C=C2N=C(c3ccc(C(C)(C)C)cc3)OC2=O)c(-c2ccccc2)n1
InChIInChI=1S/C25H23N3O3/c1-16(29)28-15-19(22(27-28)17-8-6-5-7-9-17)14-21-24(30)31-23(26-21)18-10-12-20(13-11-18)25(2,3)4/h5-15H,1-4H3
InChIKeyPVOGIFXSMQRQFU-UHFFFAOYSA-N
MW413.48 g/mol
LogP4.85
Rot. Bonds3

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

4-[(1-acetyl-3-phenylpyrazol-4-yl)methylidene]-2-(4-tert-butylphenyl)-1,3-oxazol-5-one (PubChem CID 2857587) has the molecular formula C25H23N3O3 and a molecular weight of 413.48 g/mol. Its IUPAC name is 4-[(1-acetyl-3-phenylpyrazol-4-yl)methylidene]-2-(4-tert-butylphenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-[(1-acetyl-3-phenylpyrazol-4-yl)methylidene]-2-(4-tert-butylphenyl)-1,3-oxazol-5-one
PubChem CID2857587
Molecular FormulaC25H23N3O3
Molecular Weight413.48 g/mol
Exact Mass413.17
IUPAC Name4-[(1-acetyl-3-phenylpyrazol-4-yl)methylidene]-2-(4-tert-butylphenyl)-1,3-oxazol-5-one
SMILESCC(=O)n1cc(C=C2N=C(c3ccc(C(C)(C)C)cc3)OC2=O)c(-c2ccccc2)n1
InChIInChI=1S/C25H23N3O3/c1-16(29)28-15-19(22(27-28)17-8-6-5-7-9-17)14-21-24(30)31-23(26-21)18-10-12-20(13-11-18)25(2,3)4/h5-15H,1-4H3
InChIKeyPVOGIFXSMQRQFU-UHFFFAOYSA-N
XLogP4.85
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4E)-4-[(1-acetyl-3-phenylpyrazol-4-yl)methylidene]-2-(3-iodophenyl)-1,3-oxazol-5-one
CID 1100196
(4Z)-4-[(1-acetyl-3-phenylpyrazol-4-yl)methylidene]-2-(3-iodophenyl)-1,3-oxazol-5-one
CID 1100197
(4Z)-4-[(4-tert-butylphenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 19665289
(4E)-4-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 5344385
(4E)-2-(4-tert-butylphenyl)-4-(quinolin-4-ylmethylidene)-1,3-oxazol-5-one
CID 155172246
4-[(Z)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate
CID 2395365
4-[(E)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate
CID 2395362
N-[4-[(Z)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide
CID 26475331
4-[(4E)-4-[(1,3-diphenylpyrazol-4-yl)methylidene]-5-oxo-1,3-oxazol-2-yl]-N,N-diethylbenzenesulfonamide
CID 2329401
(4Z)-4-[(4-tert-butylphenyl)methylidene]-2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-oxazol-5-one
CID 6372706
4-[(4-tert-butylphenyl)methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one
CID 615922
4-[(4-bromophenyl)methylidene]-2-(4-tert-butylphenyl)-1,3-oxazol-5-one
CID 3102617

Frequently Asked Questions

What is the IUPAC name of 4-[(1-acetyl-3-phenylpyrazol-4-yl)methylidene]-2-(4-tert-butylphenyl)-1,3-oxazol-5-one?
The IUPAC name of 4-[(1-acetyl-3-phenylpyrazol-4-yl)methylidene]-2-(4-tert-butylphenyl)-1,3-oxazol-5-one (CID 2857587) is 4-[(1-acetyl-3-phenylpyrazol-4-yl)methylidene]-2-(4-tert-butylphenyl)-1,3-oxazol-5-one.
What is the SMILES notation for 4-[(1-acetyl-3-phenylpyrazol-4-yl)methylidene]-2-(4-tert-butylphenyl)-1,3-oxazol-5-one?
The canonical SMILES for 4-[(1-acetyl-3-phenylpyrazol-4-yl)methylidene]-2-(4-tert-butylphenyl)-1,3-oxazol-5-one is CC(=O)n1cc(C=C2N=C(c3ccc(C(C)(C)C)cc3)OC2=O)c(-c2ccccc2)n1.
What is the InChIKey of 4-[(1-acetyl-3-phenylpyrazol-4-yl)methylidene]-2-(4-tert-butylphenyl)-1,3-oxazol-5-one?
The InChIKey is PVOGIFXSMQRQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O3/c1-16(29)28-15-19(22(27-28)17-8-6-5-7-9-17)14-21-24(30)31-23(26-21)18-10-12-20(13-11-18)25(2,3)4/h5-15H,1-4H3.
What are the key properties of 4-[(1-acetyl-3-phenylpyrazol-4-yl)methylidene]-2-(4-tert-butylphenyl)-1,3-oxazol-5-one?
4-[(1-acetyl-3-phenylpyrazol-4-yl)methylidene]-2-(4-tert-butylphenyl)-1,3-oxazol-5-one has a molecular weight of 413.48 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-acetyl-3-phenylpyrazol-4-yl)methylidene]-2-(4-tert-butylphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 2857587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).