4-chloro-2-[[3-[2-(4-chlorophenyl)-2-fluoroethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-(hydroxymethyl)pyridazin-3-one

C16H13Cl2FN4O3 — CID 169128995

IUPAC4-chloro-2-[[3-[2-(4-chlorophenyl)-2-fluoroethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-(hydroxymethyl)pyridazin-3-one
SMILESO=c1c(Cl)c(CO)cnn1Cc1nc(CC(F)c2ccc(Cl)cc2)no1
InChIInChI=1S/C16H13Cl2FN4O3/c17-11-3-1-9(2-4-11)12(19)5-13-21-14(26-22-13)7-23-16(25)15(18)10(8-24)6-20-23/h1-4,6,12,24H,5,7-8H2
InChIKeyWMZMZFXEYACHMW-UHFFFAOYSA-N
MW399.21 g/mol
LogP2.73
Rot. Bonds6

About 4-chloro-2-[[3-[2-(4-chlorophenyl)-2-fluoroethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-(hydroxymethyl)pyridazin-3-one

4-chloro-2-[[3-[2-(4-chlorophenyl)-2-fluoroethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-(hydroxymethyl)pyridazin-3-one (PubChem CID 169128995) has the molecular formula C16H13Cl2FN4O3 and a molecular weight of 399.21 g/mol. Its IUPAC name is 4-chloro-2-[[3-[2-(4-chlorophenyl)-2-fluoroethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-(hydroxymethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-[[3-[2-(4-chlorophenyl)-2-fluoroethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-(hydroxymethyl)pyridazin-3-one
PubChem CID169128995
Molecular FormulaC16H13Cl2FN4O3
Molecular Weight399.21 g/mol
Exact Mass398.03
IUPAC Name4-chloro-2-[[3-[2-(4-chlorophenyl)-2-fluoroethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-(hydroxymethyl)pyridazin-3-one
SMILESO=c1c(Cl)c(CO)cnn1Cc1nc(CC(F)c2ccc(Cl)cc2)no1
InChIInChI=1S/C16H13Cl2FN4O3/c17-11-3-1-9(2-4-11)12(19)5-13-21-14(26-22-13)7-23-16(25)15(18)10(8-24)6-20-23/h1-4,6,12,24H,5,7-8H2
InChIKeyWMZMZFXEYACHMW-UHFFFAOYSA-N
XLogP2.73
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.21
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-[2-(4-chlorophenyl)-2-fluoroethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-(hydroxymethyl)pyridazin-3-one?
The IUPAC name of 4-chloro-2-[[3-[2-(4-chlorophenyl)-2-fluoroethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-(hydroxymethyl)pyridazin-3-one (CID 169128995) is 4-chloro-2-[[3-[2-(4-chlorophenyl)-2-fluoroethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-(hydroxymethyl)pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-[[3-[2-(4-chlorophenyl)-2-fluoroethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-(hydroxymethyl)pyridazin-3-one?
The canonical SMILES for 4-chloro-2-[[3-[2-(4-chlorophenyl)-2-fluoroethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-(hydroxymethyl)pyridazin-3-one is O=c1c(Cl)c(CO)cnn1Cc1nc(CC(F)c2ccc(Cl)cc2)no1.
What is the InChIKey of 4-chloro-2-[[3-[2-(4-chlorophenyl)-2-fluoroethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-(hydroxymethyl)pyridazin-3-one?
The InChIKey is WMZMZFXEYACHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2FN4O3/c17-11-3-1-9(2-4-11)12(19)5-13-21-14(26-22-13)7-23-16(25)15(18)10(8-24)6-20-23/h1-4,6,12,24H,5,7-8H2.
What are the key properties of 4-chloro-2-[[3-[2-(4-chlorophenyl)-2-fluoroethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-(hydroxymethyl)pyridazin-3-one?
4-chloro-2-[[3-[2-(4-chlorophenyl)-2-fluoroethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-(hydroxymethyl)pyridazin-3-one has a molecular weight of 399.21 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[3-[2-(4-chlorophenyl)-2-fluoroethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-(hydroxymethyl)pyridazin-3-one is sourced from PubChem (CID 169128995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).