2-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-[(1R)-1,2-dihydroxyethyl]-4-methylpyridazin-3-one

C18H19ClN4O5 — CID 170090745

IUPAC2-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-[(1R)-1,2-dihydroxyethyl]-4-methylpyridazin-3-one
SMILESCc1c([C@@H](O)CO)cnn(Cc2nc(C[C@H](O)c3ccc(Cl)cc3)no2)c1=O
InChIInChI=1S/C18H19ClN4O5/c1-10-13(15(26)9-24)7-20-23(18(10)27)8-17-21-16(22-28-17)6-14(25)11-2-4-12(19)5-3-11/h2-5,7,14-15,24-26H,6,8-9H2,1H3/t14-,15-/m0/s1
InChIKeyXIHRNTSIWJEJHK-GJZGRUSLSA-N
MW406.83 g/mol
LogP0.94
Rot. Bonds7

About 2-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-[(1R)-1,2-dihydroxyethyl]-4-methylpyridazin-3-one

2-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-[(1R)-1,2-dihydroxyethyl]-4-methylpyridazin-3-one (PubChem CID 170090745) has the molecular formula C18H19ClN4O5 and a molecular weight of 406.83 g/mol. Its IUPAC name is 2-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-[(1R)-1,2-dihydroxyethyl]-4-methylpyridazin-3-one.

Molecular Properties

Compound Name2-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-[(1R)-1,2-dihydroxyethyl]-4-methylpyridazin-3-one
PubChem CID170090745
Molecular FormulaC18H19ClN4O5
Molecular Weight406.83 g/mol
Exact Mass406.10
IUPAC Name2-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-[(1R)-1,2-dihydroxyethyl]-4-methylpyridazin-3-one
SMILESCc1c([C@@H](O)CO)cnn(Cc2nc(C[C@H](O)c3ccc(Cl)cc3)no2)c1=O
InChIInChI=1S/C18H19ClN4O5/c1-10-13(15(26)9-24)7-20-23(18(10)27)8-17-21-16(22-28-17)6-14(25)11-2-4-12(19)5-3-11/h2-5,7,14-15,24-26H,6,8-9H2,1H3/t14-,15-/m0/s1
InChIKeyXIHRNTSIWJEJHK-GJZGRUSLSA-N
XLogP0.94
TPSA134.50 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.83
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-[(1R)-1,2-dihydroxyethyl]-4-methylpyridazin-3-one with MolForge

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Related Compounds

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
(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-[(2S)-2-(4-chlorophenyl)-1,1-dideuterio-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methylpyridazin-3-one
CID 169128892
5-amino-2-[[3-[(2S)-2-(4-chlorophenyl)propyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methylpyridazin-3-one
CID 169129069
5-chloro-3-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-2-methylpyrimidin-4-one
CID 170422413
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
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
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
5-chloro-1-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-oxopyrimidine-4-carboxamide
CID 170571461

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-[(1R)-1,2-dihydroxyethyl]-4-methylpyridazin-3-one?
The IUPAC name of 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) is 2-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-[(1R)-1,2-dihydroxyethyl]-4-methylpyridazin-3-one.
What is the SMILES notation for 2-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-[(1R)-1,2-dihydroxyethyl]-4-methylpyridazin-3-one?
The canonical SMILES for 2-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-[(1R)-1,2-dihydroxyethyl]-4-methylpyridazin-3-one is Cc1c([C@@H](O)CO)cnn(Cc2nc(C[C@H](O)c3ccc(Cl)cc3)no2)c1=O.
What is the InChIKey of 2-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-[(1R)-1,2-dihydroxyethyl]-4-methylpyridazin-3-one?
The InChIKey is XIHRNTSIWJEJHK-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H19ClN4O5/c1-10-13(15(26)9-24)7-20-23(18(10)27)8-17-21-16(22-28-17)6-14(25)11-2-4-12(19)5-3-11/h2-5,7,14-15,24-26H,6,8-9H2,1H3/t14-,15-/m0/s1.
What are the key properties of 2-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-[(1R)-1,2-dihydroxyethyl]-4-methylpyridazin-3-one?
2-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-[(1R)-1,2-dihydroxyethyl]-4-methylpyridazin-3-one has a molecular weight of 406.83 g/mol, XLogP of 0.94, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-[(1R)-1,2-dihydroxyethyl]-4-methylpyridazin-3-one is sourced from PubChem (CID 170090745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).