4-chloro-2-[[3-[(E)-2-(3,5-difluorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one

C15H9ClF2N4O2 — CID 169128905

IUPAC4-chloro-2-[[3-[(E)-2-(3,5-difluorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one
SMILESO=c1c(Cl)ccnn1Cc1nc(/C=C/c2cc(F)cc(F)c2)no1
InChIInChI=1S/C15H9ClF2N4O2/c16-12-3-4-19-22(15(12)23)8-14-20-13(21-24-14)2-1-9-5-10(17)7-11(18)6-9/h1-7H,8H2/b2-1+
InChIKeyPPBRZKNTERFINI-OWOJBTEDSA-N
MW350.71 g/mol
LogP2.78
Rot. Bonds4

About 4-chloro-2-[[3-[(E)-2-(3,5-difluorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one

4-chloro-2-[[3-[(E)-2-(3,5-difluorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one (PubChem CID 169128905) has the molecular formula C15H9ClF2N4O2 and a molecular weight of 350.71 g/mol. Its IUPAC name is 4-chloro-2-[[3-[(E)-2-(3,5-difluorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-[[3-[(E)-2-(3,5-difluorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one
PubChem CID169128905
Molecular FormulaC15H9ClF2N4O2
Molecular Weight350.71 g/mol
Exact Mass350.04
IUPAC Name4-chloro-2-[[3-[(E)-2-(3,5-difluorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one
SMILESO=c1c(Cl)ccnn1Cc1nc(/C=C/c2cc(F)cc(F)c2)no1
InChIInChI=1S/C15H9ClF2N4O2/c16-12-3-4-19-22(15(12)23)8-14-20-13(21-24-14)2-1-9-5-10(17)7-11(18)6-9/h1-7H,8H2/b2-1+
InChIKeyPPBRZKNTERFINI-OWOJBTEDSA-N
XLogP2.78
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.71
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[3-[(E)-2-(3,5-difluorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one?
The IUPAC name of 4-chloro-2-[[3-[(E)-2-(3,5-difluorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one (CID 169128905) is 4-chloro-2-[[3-[(E)-2-(3,5-difluorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-[[3-[(E)-2-(3,5-difluorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one?
The canonical SMILES for 4-chloro-2-[[3-[(E)-2-(3,5-difluorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one is O=c1c(Cl)ccnn1Cc1nc(/C=C/c2cc(F)cc(F)c2)no1.
What is the InChIKey of 4-chloro-2-[[3-[(E)-2-(3,5-difluorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one?
The InChIKey is PPBRZKNTERFINI-OWOJBTEDSA-N. The full InChI is InChI=1S/C15H9ClF2N4O2/c16-12-3-4-19-22(15(12)23)8-14-20-13(21-24-14)2-1-9-5-10(17)7-11(18)6-9/h1-7H,8H2/b2-1+.
What are the key properties of 4-chloro-2-[[3-[(E)-2-(3,5-difluorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one?
4-chloro-2-[[3-[(E)-2-(3,5-difluorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one has a molecular weight of 350.71 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[3-[(E)-2-(3,5-difluorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one is sourced from PubChem (CID 169128905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).