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

C18H16Cl2N4O5 — CID 169128808

IUPAC4-chloro-2-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-(3-hydroxyoxetan-3-yl)pyridazin-3-one
SMILESO=c1c(Cl)c(C2(O)COC2)cnn1Cc1nc(C[C@H](O)c2ccc(Cl)cc2)no1
InChIInChI=1S/C18H16Cl2N4O5/c19-11-3-1-10(2-4-11)13(25)5-14-22-15(29-23-14)7-24-17(26)16(20)12(6-21-24)18(27)8-28-9-18/h1-4,6,13,25,27H,5,7-9H2/t13-/m0/s1
InChIKeyXULXVOLRHGSPOE-ZDUSSCGKSA-N
MW439.26 g/mol
LogP1.48
Rot. Bonds6

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

4-chloro-2-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-(3-hydroxyoxetan-3-yl)pyridazin-3-one (PubChem CID 169128808) has the molecular formula C18H16Cl2N4O5 and a molecular weight of 439.26 g/mol. Its IUPAC name is 4-chloro-2-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-(3-hydroxyoxetan-3-yl)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-(3-hydroxyoxetan-3-yl)pyridazin-3-one
PubChem CID169128808
Molecular FormulaC18H16Cl2N4O5
Molecular Weight439.26 g/mol
Exact Mass438.05
IUPAC Name4-chloro-2-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-(3-hydroxyoxetan-3-yl)pyridazin-3-one
SMILESO=c1c(Cl)c(C2(O)COC2)cnn1Cc1nc(C[C@H](O)c2ccc(Cl)cc2)no1
InChIInChI=1S/C18H16Cl2N4O5/c19-11-3-1-10(2-4-11)13(25)5-14-22-15(29-23-14)7-24-17(26)16(20)12(6-21-24)18(27)8-28-9-18/h1-4,6,13,25,27H,5,7-9H2/t13-/m0/s1
InChIKeyXULXVOLRHGSPOE-ZDUSSCGKSA-N
XLogP1.48
TPSA123.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.26
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

(2R)-2-[5-chloro-1-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-oxopyridazin-4-yl]propanamide
CID 170090798
5-amino-2-[[3-[2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methylpyridazin-3-one
CID 169128836
5-amino-2-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-4-(trideuteriomethyl)pyridazin-3-one
CID 176733417
5-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,3-dimethylimidazo[4,5-d]pyridazine-2,4-dione
CID 166011867
2-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-[(1R)-1,2-dihydroxyethyl]-4-methylpyridazin-3-one
CID 170090745
5-chloro-3-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-2-methylpyrimidin-4-one
CID 170422413
3-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyl-5-(trifluoromethyl)pyrimidine-2,4-dione
CID 170097962
4-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-methyl-1,2,4-triazin-5-one
CID 176872222
6-amino-3-chloro-1-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]pyridin-2-one
CID 176872231
5-amino-2-[[3-[(2S)-2-(4-chlorophenyl)-1,1-dideuterio-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methylpyridazin-3-one
CID 169128892
5-chloro-1-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-oxopyrimidine-4-carboxamide
CID 170571461
5-chloro-3-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-2,4-dioxo-1H-pyrimidine-6-carbonitrile
CID 169129251

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-(3-hydroxyoxetan-3-yl)pyridazin-3-one?
The IUPAC name of 4-chloro-2-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-(3-hydroxyoxetan-3-yl)pyridazin-3-one (CID 169128808) is 4-chloro-2-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-(3-hydroxyoxetan-3-yl)pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-(3-hydroxyoxetan-3-yl)pyridazin-3-one?
The canonical SMILES for 4-chloro-2-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-(3-hydroxyoxetan-3-yl)pyridazin-3-one is O=c1c(Cl)c(C2(O)COC2)cnn1Cc1nc(C[C@H](O)c2ccc(Cl)cc2)no1.
What is the InChIKey of 4-chloro-2-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-(3-hydroxyoxetan-3-yl)pyridazin-3-one?
The InChIKey is XULXVOLRHGSPOE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H16Cl2N4O5/c19-11-3-1-10(2-4-11)13(25)5-14-22-15(29-23-14)7-24-17(26)16(20)12(6-21-24)18(27)8-28-9-18/h1-4,6,13,25,27H,5,7-9H2/t13-/m0/s1.
What are the key properties of 4-chloro-2-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-(3-hydroxyoxetan-3-yl)pyridazin-3-one?
4-chloro-2-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-(3-hydroxyoxetan-3-yl)pyridazin-3-one has a molecular weight of 439.26 g/mol, XLogP of 1.48, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-(3-hydroxyoxetan-3-yl)pyridazin-3-one is sourced from PubChem (CID 169128808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).