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

C16H14ClFN4O3 — CID 169129044

IUPAC4-chloro-2-[[3-[2-(4-fluorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-(hydroxymethyl)pyridazin-3-one
SMILESO=c1c(Cl)c(CO)cnn1Cc1nc(CCc2ccc(F)cc2)no1
InChIInChI=1S/C16H14ClFN4O3/c17-15-11(9-23)7-19-22(16(15)24)8-14-20-13(21-25-14)6-3-10-1-4-12(18)5-2-10/h1-2,4-5,7,23H,3,6,8-9H2
InChIKeyCGKGNPDSFLKWAN-UHFFFAOYSA-N
MW364.76 g/mol
LogP1.74
Rot. Bonds6

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

4-chloro-2-[[3-[2-(4-fluorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-(hydroxymethyl)pyridazin-3-one (PubChem CID 169129044) has the molecular formula C16H14ClFN4O3 and a molecular weight of 364.76 g/mol. Its IUPAC name is 4-chloro-2-[[3-[2-(4-fluorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-(hydroxymethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-[[3-[2-(4-fluorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-(hydroxymethyl)pyridazin-3-one
PubChem CID169129044
Molecular FormulaC16H14ClFN4O3
Molecular Weight364.76 g/mol
Exact Mass364.07
IUPAC Name4-chloro-2-[[3-[2-(4-fluorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-(hydroxymethyl)pyridazin-3-one
SMILESO=c1c(Cl)c(CO)cnn1Cc1nc(CCc2ccc(F)cc2)no1
InChIInChI=1S/C16H14ClFN4O3/c17-15-11(9-23)7-19-22(16(15)24)8-14-20-13(21-25-14)6-3-10-1-4-12(18)5-2-10/h1-2,4-5,7,23H,3,6,8-9H2
InChIKeyCGKGNPDSFLKWAN-UHFFFAOYSA-N
XLogP1.74
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.76
LogP ≤ 51.74
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-fluorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-(hydroxymethyl)pyridazin-3-one?
The IUPAC name of 4-chloro-2-[[3-[2-(4-fluorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-(hydroxymethyl)pyridazin-3-one (CID 169129044) is 4-chloro-2-[[3-[2-(4-fluorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-(hydroxymethyl)pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-[[3-[2-(4-fluorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-(hydroxymethyl)pyridazin-3-one?
The canonical SMILES for 4-chloro-2-[[3-[2-(4-fluorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-(hydroxymethyl)pyridazin-3-one is O=c1c(Cl)c(CO)cnn1Cc1nc(CCc2ccc(F)cc2)no1.
What is the InChIKey of 4-chloro-2-[[3-[2-(4-fluorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-(hydroxymethyl)pyridazin-3-one?
The InChIKey is CGKGNPDSFLKWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN4O3/c17-15-11(9-23)7-19-22(16(15)24)8-14-20-13(21-25-14)6-3-10-1-4-12(18)5-2-10/h1-2,4-5,7,23H,3,6,8-9H2.
What are the key properties of 4-chloro-2-[[3-[2-(4-fluorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-(hydroxymethyl)pyridazin-3-one?
4-chloro-2-[[3-[2-(4-fluorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-(hydroxymethyl)pyridazin-3-one has a molecular weight of 364.76 g/mol, XLogP of 1.74, 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-fluorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-(hydroxymethyl)pyridazin-3-one is sourced from PubChem (CID 169129044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).