(4Z)-2-(2-fluorophenyl)-4-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one

C16H14FN3O2 — CID 17466849

IUPAC(4Z)-2-(2-fluorophenyl)-4-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one
SMILESCc1nn(C)c(C)c1/C=C1\N=C(c2ccccc2F)OC1=O
InChIInChI=1S/C16H14FN3O2/c1-9-12(10(2)20(3)19-9)8-14-16(21)22-15(18-14)11-6-4-5-7-13(11)17/h4-8H,1-3H3/b14-8-
InChIKeyKWFUDLWVHLHTFG-ZSOIEALJSA-N
MW299.31 g/mol
LogP2.52
Rot. Bonds2

About (4Z)-2-(2-fluorophenyl)-4-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one

(4Z)-2-(2-fluorophenyl)-4-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one (PubChem CID 17466849) has the molecular formula C16H14FN3O2 and a molecular weight of 299.31 g/mol. Its IUPAC name is (4Z)-2-(2-fluorophenyl)-4-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-2-(2-fluorophenyl)-4-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one
PubChem CID17466849
Molecular FormulaC16H14FN3O2
Molecular Weight299.31 g/mol
Exact Mass299.11
IUPAC Name(4Z)-2-(2-fluorophenyl)-4-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one
SMILESCc1nn(C)c(C)c1/C=C1\N=C(c2ccccc2F)OC1=O
InChIInChI=1S/C16H14FN3O2/c1-9-12(10(2)20(3)19-9)8-14-16(21)22-15(18-14)11-6-4-5-7-13(11)17/h4-8H,1-3H3/b14-8-
InChIKeyKWFUDLWVHLHTFG-ZSOIEALJSA-N
XLogP2.52
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 52.52
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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Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(2-fluorophenyl)-4-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4Z)-2-(2-fluorophenyl)-4-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one (CID 17466849) is (4Z)-2-(2-fluorophenyl)-4-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-2-(2-fluorophenyl)-4-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-2-(2-fluorophenyl)-4-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one is Cc1nn(C)c(C)c1/C=C1\N=C(c2ccccc2F)OC1=O.
What is the InChIKey of (4Z)-2-(2-fluorophenyl)-4-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one?
The InChIKey is KWFUDLWVHLHTFG-ZSOIEALJSA-N. The full InChI is InChI=1S/C16H14FN3O2/c1-9-12(10(2)20(3)19-9)8-14-16(21)22-15(18-14)11-6-4-5-7-13(11)17/h4-8H,1-3H3/b14-8-.
What are the key properties of (4Z)-2-(2-fluorophenyl)-4-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one?
(4Z)-2-(2-fluorophenyl)-4-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one has a molecular weight of 299.31 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-(2-fluorophenyl)-4-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 17466849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).