2-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-(hydroxymethyl)-4-methylpyridazin-3-one

C17H17ClN4O3 — CID 169128891

IUPAC2-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-(hydroxymethyl)-4-methylpyridazin-3-one
SMILESCc1c(CO)cnn(Cc2nc(CCc3ccc(Cl)cc3)no2)c1=O
InChIInChI=1S/C17H17ClN4O3/c1-11-13(10-23)8-19-22(17(11)24)9-16-20-15(21-25-16)7-4-12-2-5-14(18)6-3-12/h2-3,5-6,8,23H,4,7,9-10H2,1H3
InChIKeyDUHPUZLTRFJZBD-UHFFFAOYSA-N
MW360.80 g/mol
LogP1.91
Rot. Bonds6

About 2-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-(hydroxymethyl)-4-methylpyridazin-3-one

2-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-(hydroxymethyl)-4-methylpyridazin-3-one (PubChem CID 169128891) has the molecular formula C17H17ClN4O3 and a molecular weight of 360.80 g/mol. Its IUPAC name is 2-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-(hydroxymethyl)-4-methylpyridazin-3-one.

Molecular Properties

Compound Name2-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-(hydroxymethyl)-4-methylpyridazin-3-one
PubChem CID169128891
Molecular FormulaC17H17ClN4O3
Molecular Weight360.80 g/mol
Exact Mass360.10
IUPAC Name2-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-(hydroxymethyl)-4-methylpyridazin-3-one
SMILESCc1c(CO)cnn(Cc2nc(CCc3ccc(Cl)cc3)no2)c1=O
InChIInChI=1S/C17H17ClN4O3/c1-11-13(10-23)8-19-22(17(11)24)9-16-20-15(21-25-16)7-4-12-2-5-14(18)6-3-12/h2-3,5-6,8,23H,4,7,9-10H2,1H3
InChIKeyDUHPUZLTRFJZBD-UHFFFAOYSA-N
XLogP1.91
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.80
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-(hydroxymethyl)-4-methylpyridazin-3-one?
The IUPAC name of 2-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-(hydroxymethyl)-4-methylpyridazin-3-one (CID 169128891) is 2-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-(hydroxymethyl)-4-methylpyridazin-3-one.
What is the SMILES notation for 2-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-(hydroxymethyl)-4-methylpyridazin-3-one?
The canonical SMILES for 2-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-(hydroxymethyl)-4-methylpyridazin-3-one is Cc1c(CO)cnn(Cc2nc(CCc3ccc(Cl)cc3)no2)c1=O.
What is the InChIKey of 2-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-(hydroxymethyl)-4-methylpyridazin-3-one?
The InChIKey is DUHPUZLTRFJZBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O3/c1-11-13(10-23)8-19-22(17(11)24)9-16-20-15(21-25-16)7-4-12-2-5-14(18)6-3-12/h2-3,5-6,8,23H,4,7,9-10H2,1H3.
What are the key properties of 2-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-(hydroxymethyl)-4-methylpyridazin-3-one?
2-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-(hydroxymethyl)-4-methylpyridazin-3-one has a molecular weight of 360.80 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-(hydroxymethyl)-4-methylpyridazin-3-one is sourced from PubChem (CID 169128891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).