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

C15H11ClF2N4O3 — CID 169128894

IUPAC4-chloro-2-[[3-[(2S)-2-(3,5-difluorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one
SMILESO=c1c(Cl)ccnn1Cc1nc(C[C@H](O)c2cc(F)cc(F)c2)no1
InChIInChI=1S/C15H11ClF2N4O3/c16-11-1-2-19-22(15(11)24)7-14-20-13(21-25-14)6-12(23)8-3-9(17)5-10(18)4-8/h1-5,12,23H,6-7H2/t12-/m0/s1
InChIKeyUICZIFBFJCEFLJ-LBPRGKRZSA-N
MW368.73 g/mol
LogP1.88
Rot. Bonds5

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

4-chloro-2-[[3-[(2S)-2-(3,5-difluorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one (PubChem CID 169128894) has the molecular formula C15H11ClF2N4O3 and a molecular weight of 368.73 g/mol. Its IUPAC name is 4-chloro-2-[[3-[(2S)-2-(3,5-difluorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-[[3-[(2S)-2-(3,5-difluorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one
PubChem CID169128894
Molecular FormulaC15H11ClF2N4O3
Molecular Weight368.73 g/mol
Exact Mass368.05
IUPAC Name4-chloro-2-[[3-[(2S)-2-(3,5-difluorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one
SMILESO=c1c(Cl)ccnn1Cc1nc(C[C@H](O)c2cc(F)cc(F)c2)no1
InChIInChI=1S/C15H11ClF2N4O3/c16-11-1-2-19-22(15(11)24)7-14-20-13(21-25-14)6-12(23)8-3-9(17)5-10(18)4-8/h1-5,12,23H,6-7H2/t12-/m0/s1
InChIKeyUICZIFBFJCEFLJ-LBPRGKRZSA-N
XLogP1.88
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.73
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[3-[(2S)-2-(3,5-difluorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one?
The IUPAC name of 4-chloro-2-[[3-[(2S)-2-(3,5-difluorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one (CID 169128894) is 4-chloro-2-[[3-[(2S)-2-(3,5-difluorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-[[3-[(2S)-2-(3,5-difluorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one?
The canonical SMILES for 4-chloro-2-[[3-[(2S)-2-(3,5-difluorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one is O=c1c(Cl)ccnn1Cc1nc(C[C@H](O)c2cc(F)cc(F)c2)no1.
What is the InChIKey of 4-chloro-2-[[3-[(2S)-2-(3,5-difluorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one?
The InChIKey is UICZIFBFJCEFLJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H11ClF2N4O3/c16-11-1-2-19-22(15(11)24)7-14-20-13(21-25-14)6-12(23)8-3-9(17)5-10(18)4-8/h1-5,12,23H,6-7H2/t12-/m0/s1.
What are the key properties of 4-chloro-2-[[3-[(2S)-2-(3,5-difluorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one?
4-chloro-2-[[3-[(2S)-2-(3,5-difluorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one has a molecular weight of 368.73 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[3-[(2S)-2-(3,5-difluorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one is sourced from PubChem (CID 169128894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).