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

C15H11Cl2FN4O3 — CID 169128937

IUPAC4-chloro-2-[[3-[(1R,2R)-2-(4-chlorophenyl)-1-fluoro-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one
SMILESO=c1c(Cl)ccnn1Cc1nc([C@@H](F)[C@H](O)c2ccc(Cl)cc2)no1
InChIInChI=1S/C15H11Cl2FN4O3/c16-9-3-1-8(2-4-9)13(23)12(18)14-20-11(25-21-14)7-22-15(24)10(17)5-6-19-22/h1-6,12-13,23H,7H2/t12-,13+/m0/s1
InChIKeyYANRKSADRQOABE-QWHCGFSZSA-N
MW385.18 g/mol
LogP2.73
Rot. Bonds5

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

4-chloro-2-[[3-[(1R,2R)-2-(4-chlorophenyl)-1-fluoro-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one (PubChem CID 169128937) has the molecular formula C15H11Cl2FN4O3 and a molecular weight of 385.18 g/mol. Its IUPAC name is 4-chloro-2-[[3-[(1R,2R)-2-(4-chlorophenyl)-1-fluoro-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-[[3-[(1R,2R)-2-(4-chlorophenyl)-1-fluoro-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one
PubChem CID169128937
Molecular FormulaC15H11Cl2FN4O3
Molecular Weight385.18 g/mol
Exact Mass384.02
IUPAC Name4-chloro-2-[[3-[(1R,2R)-2-(4-chlorophenyl)-1-fluoro-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one
SMILESO=c1c(Cl)ccnn1Cc1nc([C@@H](F)[C@H](O)c2ccc(Cl)cc2)no1
InChIInChI=1S/C15H11Cl2FN4O3/c16-9-3-1-8(2-4-9)13(23)12(18)14-20-11(25-21-14)7-22-15(24)10(17)5-6-19-22/h1-6,12-13,23H,7H2/t12-,13+/m0/s1
InChIKeyYANRKSADRQOABE-QWHCGFSZSA-N
XLogP2.73
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.18
LogP ≤ 52.73
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-[(1R,2R)-2-(4-chlorophenyl)-1-fluoro-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one?
The IUPAC name of 4-chloro-2-[[3-[(1R,2R)-2-(4-chlorophenyl)-1-fluoro-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one (CID 169128937) is 4-chloro-2-[[3-[(1R,2R)-2-(4-chlorophenyl)-1-fluoro-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-[[3-[(1R,2R)-2-(4-chlorophenyl)-1-fluoro-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one?
The canonical SMILES for 4-chloro-2-[[3-[(1R,2R)-2-(4-chlorophenyl)-1-fluoro-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one is O=c1c(Cl)ccnn1Cc1nc([C@@H](F)[C@H](O)c2ccc(Cl)cc2)no1.
What is the InChIKey of 4-chloro-2-[[3-[(1R,2R)-2-(4-chlorophenyl)-1-fluoro-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one?
The InChIKey is YANRKSADRQOABE-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H11Cl2FN4O3/c16-9-3-1-8(2-4-9)13(23)12(18)14-20-11(25-21-14)7-22-15(24)10(17)5-6-19-22/h1-6,12-13,23H,7H2/t12-,13+/m0/s1.
What are the key properties of 4-chloro-2-[[3-[(1R,2R)-2-(4-chlorophenyl)-1-fluoro-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one?
4-chloro-2-[[3-[(1R,2R)-2-(4-chlorophenyl)-1-fluoro-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one has a molecular weight of 385.18 g/mol, XLogP of 2.73, 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-[(1R,2R)-2-(4-chlorophenyl)-1-fluoro-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one is sourced from PubChem (CID 169128937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).