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

C20H14FN3O2 — CID 2322900

IUPAC(4E)-2-(4-fluorophenyl)-4-[(3-methyl-1-phenylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one
SMILESCc1nn(-c2ccccc2)cc1/C=C1/N=C(c2ccc(F)cc2)OC1=O
InChIInChI=1S/C20H14FN3O2/c1-13-15(12-24(23-13)17-5-3-2-4-6-17)11-18-20(25)26-19(22-18)14-7-9-16(21)10-8-14/h2-12H,1H3/b18-11+
InChIKeyBIIBMMXAWBYLCQ-WOJGMQOQSA-N
MW347.35 g/mol
LogP3.66
Rot. Bonds3

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

(4E)-2-(4-fluorophenyl)-4-[(3-methyl-1-phenylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one (PubChem CID 2322900) has the molecular formula C20H14FN3O2 and a molecular weight of 347.35 g/mol. Its IUPAC name is (4E)-2-(4-fluorophenyl)-4-[(3-methyl-1-phenylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-2-(4-fluorophenyl)-4-[(3-methyl-1-phenylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one
PubChem CID2322900
Molecular FormulaC20H14FN3O2
Molecular Weight347.35 g/mol
Exact Mass347.11
IUPAC Name(4E)-2-(4-fluorophenyl)-4-[(3-methyl-1-phenylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one
SMILESCc1nn(-c2ccccc2)cc1/C=C1/N=C(c2ccc(F)cc2)OC1=O
InChIInChI=1S/C20H14FN3O2/c1-13-15(12-24(23-13)17-5-3-2-4-6-17)11-18-20(25)26-19(22-18)14-7-9-16(21)10-8-14/h2-12H,1H3/b18-11+
InChIKeyBIIBMMXAWBYLCQ-WOJGMQOQSA-N
XLogP3.66
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 53.66
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)-4-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 5344385
2-(4-fluorophenyl)-4-[(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one
CID 3708304
4-[(4E)-4-[(1,3-diphenylpyrazol-4-yl)methylidene]-5-oxo-1,3-oxazol-2-yl]-N,N-diethylbenzenesulfonamide
CID 2329401
2-(4-fluorophenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one
CID 3109273
(4Z)-4-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 12021347
(4E)-2-(4-fluorophenyl)-4-[(1-methylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one
CID 97353987
(4Z)-4-[[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 1351866
(4E)-4-[(2-butoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
CID 2199088
(4Z)-2-(4-fluorophenyl)-4-[(4-propan-2-ylphenyl)methylidene]-1,3-oxazol-5-one
CID 806078
(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
CID 797131
2-(4-bromophenyl)-4-[(2-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 4114586
(4Z)-4-[(2,4-dichlorophenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
CID 5408622

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(4-fluorophenyl)-4-[(3-methyl-1-phenylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4E)-2-(4-fluorophenyl)-4-[(3-methyl-1-phenylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one (CID 2322900) is (4E)-2-(4-fluorophenyl)-4-[(3-methyl-1-phenylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-2-(4-fluorophenyl)-4-[(3-methyl-1-phenylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-2-(4-fluorophenyl)-4-[(3-methyl-1-phenylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one is Cc1nn(-c2ccccc2)cc1/C=C1/N=C(c2ccc(F)cc2)OC1=O.
What is the InChIKey of (4E)-2-(4-fluorophenyl)-4-[(3-methyl-1-phenylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one?
The InChIKey is BIIBMMXAWBYLCQ-WOJGMQOQSA-N. The full InChI is InChI=1S/C20H14FN3O2/c1-13-15(12-24(23-13)17-5-3-2-4-6-17)11-18-20(25)26-19(22-18)14-7-9-16(21)10-8-14/h2-12H,1H3/b18-11+.
What are the key properties of (4E)-2-(4-fluorophenyl)-4-[(3-methyl-1-phenylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one?
(4E)-2-(4-fluorophenyl)-4-[(3-methyl-1-phenylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one has a molecular weight of 347.35 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(4-fluorophenyl)-4-[(3-methyl-1-phenylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 2322900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).