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

C17H14ClF3N4O3 — CID 169128869

IUPAC4-chloro-5-(hydroxymethyl)-2-[[3-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one
SMILESO=c1c(Cl)c(CO)cnn1Cc1nc(CCc2ccc(C(F)(F)F)cc2)no1
InChIInChI=1S/C17H14ClF3N4O3/c18-15-11(9-26)7-22-25(16(15)27)8-14-23-13(24-28-14)6-3-10-1-4-12(5-2-10)17(19,20)21/h1-2,4-5,7,26H,3,6,8-9H2
InChIKeyAHBLGAGSDBDUBM-UHFFFAOYSA-N
MW414.77 g/mol
LogP2.62
Rot. Bonds6

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

4-chloro-5-(hydroxymethyl)-2-[[3-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one (PubChem CID 169128869) has the molecular formula C17H14ClF3N4O3 and a molecular weight of 414.77 g/mol. Its IUPAC name is 4-chloro-5-(hydroxymethyl)-2-[[3-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-(hydroxymethyl)-2-[[3-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one
PubChem CID169128869
Molecular FormulaC17H14ClF3N4O3
Molecular Weight414.77 g/mol
Exact Mass414.07
IUPAC Name4-chloro-5-(hydroxymethyl)-2-[[3-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one
SMILESO=c1c(Cl)c(CO)cnn1Cc1nc(CCc2ccc(C(F)(F)F)cc2)no1
InChIInChI=1S/C17H14ClF3N4O3/c18-15-11(9-26)7-22-25(16(15)27)8-14-23-13(24-28-14)6-3-10-1-4-12(5-2-10)17(19,20)21/h1-2,4-5,7,26H,3,6,8-9H2
InChIKeyAHBLGAGSDBDUBM-UHFFFAOYSA-N
XLogP2.62
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.77
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-({3-[2-(4-Chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl}methyl)-4-(trifluoromethyl)-2,3-dihydropyridazin-3-one
CID 169128871
(S)-4-chloro-2-((3-(2-(3,5-difluorophenyl)-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl)methyl)pyridazin-3(2H)-one
CID 169128894
4-chloro-2-[[3-[(2R)-2-(4-chlorophenyl)-2-fluoroethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-(hydroxymethyl)pyridazin-3-one
CID 169128950
(S)-4-chloro-2-((3-(2-(4-fluorophenyl)-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl)methyl) pyridazin-3(2H)-one
CID 169129040
4-chloro-2-((3-(4-fluorophenethyl)-1,2,4-oxadiazol-5-yl)methyl)-5-(hydroxymethyl) pyridazin-3(2H)-one
CID 169129044
4-chloro-2-[[3-[(2S)-2-(4-chlorophenyl)-2-fluoroethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-(hydroxymethyl)pyridazin-3-one
CID 169129056
4-Chloro-2-[[3-[[3-[4-(trifluoromethyl)phenyl]thiiran-2-yl]methyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one
CID 169128785
4-chloro-2-[[3-[(E)-2-(3,5-difluorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one
CID 169128905
4-Chloro-2-[[3-[2-(4-chlorophenyl)-2-fluoroethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-(hydroxymethyl)pyridazin-3-one
CID 169128995
4-Chloro-2-[[3-[2-(4-fluorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one
CID 169129027
4-chloro-2-[[3-[(2S)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one
CID 170090569
2-((3-(4-chlorophenethyl)-1,2,4-oxadiazol-5-yl)methyl)-5-(hydroxymethyl)-4-methyl-pyridazin-3(2H)-
CID 169128891

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(hydroxymethyl)-2-[[3-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one?
The IUPAC name of 4-chloro-5-(hydroxymethyl)-2-[[3-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one (CID 169128869) is 4-chloro-5-(hydroxymethyl)-2-[[3-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-(hydroxymethyl)-2-[[3-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one?
The canonical SMILES for 4-chloro-5-(hydroxymethyl)-2-[[3-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one is O=c1c(Cl)c(CO)cnn1Cc1nc(CCc2ccc(C(F)(F)F)cc2)no1.
What is the InChIKey of 4-chloro-5-(hydroxymethyl)-2-[[3-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one?
The InChIKey is AHBLGAGSDBDUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF3N4O3/c18-15-11(9-26)7-22-25(16(15)27)8-14-23-13(24-28-14)6-3-10-1-4-12(5-2-10)17(19,20)21/h1-2,4-5,7,26H,3,6,8-9H2.
What are the key properties of 4-chloro-5-(hydroxymethyl)-2-[[3-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one?
4-chloro-5-(hydroxymethyl)-2-[[3-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one has a molecular weight of 414.77 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(hydroxymethyl)-2-[[3-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one is sourced from PubChem (CID 169128869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).