4-chloro-2-[[3-[(2S)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one

C16H12ClF3N4O3 — CID 170090569

IUPAC4-chloro-2-[[3-[(2S)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one
SMILESO=c1c(Cl)ccnn1Cc1nc(C[C@H](O)c2ccc(C(F)(F)F)cc2)no1
InChIInChI=1S/C16H12ClF3N4O3/c17-11-5-6-21-24(15(11)26)8-14-22-13(23-27-14)7-12(25)9-1-3-10(4-2-9)16(18,19)20/h1-6,12,25H,7-8H2/t12-/m0/s1
InChIKeyPFNPJASYCLAOPO-LBPRGKRZSA-N
MW400.74 g/mol
LogP2.62
Rot. Bonds5

About 4-chloro-2-[[3-[(2S)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one

4-chloro-2-[[3-[(2S)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one (PubChem CID 170090569) has the molecular formula C16H12ClF3N4O3 and a molecular weight of 400.74 g/mol. Its IUPAC name is 4-chloro-2-[[3-[(2S)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-[[3-[(2S)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one
PubChem CID170090569
Molecular FormulaC16H12ClF3N4O3
Molecular Weight400.74 g/mol
Exact Mass400.06
IUPAC Name4-chloro-2-[[3-[(2S)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one
SMILESO=c1c(Cl)ccnn1Cc1nc(C[C@H](O)c2ccc(C(F)(F)F)cc2)no1
InChIInChI=1S/C16H12ClF3N4O3/c17-11-5-6-21-24(15(11)26)8-14-22-13(23-27-14)7-12(25)9-1-3-10(4-2-9)16(18,19)20/h1-6,12,25H,7-8H2/t12-/m0/s1
InChIKeyPFNPJASYCLAOPO-LBPRGKRZSA-N
XLogP2.62
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.74
LogP ≤ 52.62
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-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one?
The IUPAC name of 4-chloro-2-[[3-[(2S)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one (CID 170090569) is 4-chloro-2-[[3-[(2S)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-[[3-[(2S)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one?
The canonical SMILES for 4-chloro-2-[[3-[(2S)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one is O=c1c(Cl)ccnn1Cc1nc(C[C@H](O)c2ccc(C(F)(F)F)cc2)no1.
What is the InChIKey of 4-chloro-2-[[3-[(2S)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one?
The InChIKey is PFNPJASYCLAOPO-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H12ClF3N4O3/c17-11-5-6-21-24(15(11)26)8-14-22-13(23-27-14)7-12(25)9-1-3-10(4-2-9)16(18,19)20/h1-6,12,25H,7-8H2/t12-/m0/s1.
What are the key properties of 4-chloro-2-[[3-[(2S)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one?
4-chloro-2-[[3-[(2S)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one has a molecular weight of 400.74 g/mol, XLogP of 2.62, 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-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one is sourced from PubChem (CID 170090569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).