(4Z)-2-[4-(difluoromethoxy)phenyl]-4-[(1-methylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one

C15H11F2N3O3 — CID 17404763

IUPAC(4Z)-2-[4-(difluoromethoxy)phenyl]-4-[(1-methylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one
SMILESCn1cc(/C=C2\N=C(c3ccc(OC(F)F)cc3)OC2=O)cn1
InChIInChI=1S/C15H11F2N3O3/c1-20-8-9(7-18-20)6-12-14(21)23-13(19-12)10-2-4-11(5-3-10)22-15(16)17/h2-8,15H,1H3/b12-6-
InChIKeyVSCJJXTZLFDAIY-SDQBBNPISA-N
MW319.27 g/mol
LogP2.37
Rot. Bonds4

About (4Z)-2-[4-(difluoromethoxy)phenyl]-4-[(1-methylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one

(4Z)-2-[4-(difluoromethoxy)phenyl]-4-[(1-methylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one (PubChem CID 17404763) has the molecular formula C15H11F2N3O3 and a molecular weight of 319.27 g/mol. Its IUPAC name is (4Z)-2-[4-(difluoromethoxy)phenyl]-4-[(1-methylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-2-[4-(difluoromethoxy)phenyl]-4-[(1-methylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one
PubChem CID17404763
Molecular FormulaC15H11F2N3O3
Molecular Weight319.27 g/mol
Exact Mass319.08
IUPAC Name(4Z)-2-[4-(difluoromethoxy)phenyl]-4-[(1-methylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one
SMILESCn1cc(/C=C2\N=C(c3ccc(OC(F)F)cc3)OC2=O)cn1
InChIInChI=1S/C15H11F2N3O3/c1-20-8-9(7-18-20)6-12-14(21)23-13(19-12)10-2-4-11(5-3-10)22-15(16)17/h2-8,15H,1H3/b12-6-
InChIKeyVSCJJXTZLFDAIY-SDQBBNPISA-N
XLogP2.37
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.27
LogP ≤ 52.37
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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Frequently Asked Questions

What is the IUPAC name of (4Z)-2-[4-(difluoromethoxy)phenyl]-4-[(1-methylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4Z)-2-[4-(difluoromethoxy)phenyl]-4-[(1-methylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one (CID 17404763) is (4Z)-2-[4-(difluoromethoxy)phenyl]-4-[(1-methylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-2-[4-(difluoromethoxy)phenyl]-4-[(1-methylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-2-[4-(difluoromethoxy)phenyl]-4-[(1-methylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one is Cn1cc(/C=C2\N=C(c3ccc(OC(F)F)cc3)OC2=O)cn1.
What is the InChIKey of (4Z)-2-[4-(difluoromethoxy)phenyl]-4-[(1-methylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one?
The InChIKey is VSCJJXTZLFDAIY-SDQBBNPISA-N. The full InChI is InChI=1S/C15H11F2N3O3/c1-20-8-9(7-18-20)6-12-14(21)23-13(19-12)10-2-4-11(5-3-10)22-15(16)17/h2-8,15H,1H3/b12-6-.
What are the key properties of (4Z)-2-[4-(difluoromethoxy)phenyl]-4-[(1-methylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one?
(4Z)-2-[4-(difluoromethoxy)phenyl]-4-[(1-methylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one has a molecular weight of 319.27 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-[4-(difluoromethoxy)phenyl]-4-[(1-methylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 17404763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).