5-[5-[3-(4-chloro-3,5-difluorophenyl)cyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-one

C17H12ClF2N3O3 — CID 135138797

IUPAC5-[5-[3-(4-chloro-3,5-difluorophenyl)cyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-one
SMILESO=c1cc(-c2cnc(OC3CC(c4cc(F)c(Cl)c(F)c4)C3)cn2)o[nH]1
InChIInChI=1S/C17H12ClF2N3O3/c18-17-11(19)3-9(4-12(17)20)8-1-10(2-8)25-16-7-21-13(6-22-16)14-5-15(24)23-26-14/h3-8,10H,1-2H2,(H,23,24)
InChIKeyAHDBYDKGGSXTOY-UHFFFAOYSA-N
MW379.75 g/mol
LogP3.68
Rot. Bonds4

About 5-[5-[3-(4-chloro-3,5-difluorophenyl)cyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-one

5-[5-[3-(4-chloro-3,5-difluorophenyl)cyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-one (PubChem CID 135138797) has the molecular formula C17H12ClF2N3O3 and a molecular weight of 379.75 g/mol. Its IUPAC name is 5-[5-[3-(4-chloro-3,5-difluorophenyl)cyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-one.

Molecular Properties

Compound Name5-[5-[3-(4-chloro-3,5-difluorophenyl)cyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-one
PubChem CID135138797
Molecular FormulaC17H12ClF2N3O3
Molecular Weight379.75 g/mol
Exact Mass379.05
IUPAC Name5-[5-[3-(4-chloro-3,5-difluorophenyl)cyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-one
SMILESO=c1cc(-c2cnc(OC3CC(c4cc(F)c(Cl)c(F)c4)C3)cn2)o[nH]1
InChIInChI=1S/C17H12ClF2N3O3/c18-17-11(19)3-9(4-12(17)20)8-1-10(2-8)25-16-7-21-13(6-22-16)14-5-15(24)23-26-14/h3-8,10H,1-2H2,(H,23,24)
InChIKeyAHDBYDKGGSXTOY-UHFFFAOYSA-N
XLogP3.68
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.75
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[3-(4-chloro-3,5-difluorophenyl)cyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-one?
The IUPAC name of 5-[5-[3-(4-chloro-3,5-difluorophenyl)cyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-one (CID 135138797) is 5-[5-[3-(4-chloro-3,5-difluorophenyl)cyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-one.
What is the SMILES notation for 5-[5-[3-(4-chloro-3,5-difluorophenyl)cyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-one?
The canonical SMILES for 5-[5-[3-(4-chloro-3,5-difluorophenyl)cyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-one is O=c1cc(-c2cnc(OC3CC(c4cc(F)c(Cl)c(F)c4)C3)cn2)o[nH]1.
What is the InChIKey of 5-[5-[3-(4-chloro-3,5-difluorophenyl)cyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-one?
The InChIKey is AHDBYDKGGSXTOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF2N3O3/c18-17-11(19)3-9(4-12(17)20)8-1-10(2-8)25-16-7-21-13(6-22-16)14-5-15(24)23-26-14/h3-8,10H,1-2H2,(H,23,24).
What are the key properties of 5-[5-[3-(4-chloro-3,5-difluorophenyl)cyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-one?
5-[5-[3-(4-chloro-3,5-difluorophenyl)cyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-one has a molecular weight of 379.75 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[3-(4-chloro-3,5-difluorophenyl)cyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-one is sourced from PubChem (CID 135138797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).