3-(1-chlorobutyl)-5-(1,3-dimethylpyrazol-4-yl)-1,2,4-oxadiazole

C11H15ClN4O — CID 103096084

IUPAC3-(1-chlorobutyl)-5-(1,3-dimethylpyrazol-4-yl)-1,2,4-oxadiazole
SMILESCCCC(Cl)c1noc(-c2cn(C)nc2C)n1
InChIInChI=1S/C11H15ClN4O/c1-4-5-9(12)10-13-11(17-15-10)8-6-16(3)14-7(8)2/h6,9H,4-5H2,1-3H3
InChIKeyOZEQLXPCKMIVER-UHFFFAOYSA-N
MW254.72 g/mol
LogP2.86
Rot. Bonds4

About 3-(1-chlorobutyl)-5-(1,3-dimethylpyrazol-4-yl)-1,2,4-oxadiazole

3-(1-chlorobutyl)-5-(1,3-dimethylpyrazol-4-yl)-1,2,4-oxadiazole (PubChem CID 103096084) has the molecular formula C11H15ClN4O and a molecular weight of 254.72 g/mol. Its IUPAC name is 3-(1-chlorobutyl)-5-(1,3-dimethylpyrazol-4-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1-chlorobutyl)-5-(1,3-dimethylpyrazol-4-yl)-1,2,4-oxadiazole
PubChem CID103096084
Molecular FormulaC11H15ClN4O
Molecular Weight254.72 g/mol
Exact Mass254.09
IUPAC Name3-(1-chlorobutyl)-5-(1,3-dimethylpyrazol-4-yl)-1,2,4-oxadiazole
SMILESCCCC(Cl)c1noc(-c2cn(C)nc2C)n1
InChIInChI=1S/C11H15ClN4O/c1-4-5-9(12)10-13-11(17-15-10)8-6-16(3)14-7(8)2/h6,9H,4-5H2,1-3H3
InChIKeyOZEQLXPCKMIVER-UHFFFAOYSA-N
XLogP2.86
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.72
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-(1-chlorobutyl)-5-(1,5-dimethylpyrazol-4-yl)-1,2,4-oxadiazole
CID 103096002
3-(1-chlorobutyl)-5-(1-methylpyrazol-3-yl)-1,2,4-oxadiazole
CID 103119661
1-[5-(1,3-dimethylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]-N',N'-diethylethane-1,2-diamine
CID 102802227
5-(1,3-dimethylpyrazol-4-yl)-3-(1-piperazin-1-ylpropyl)-1,2,4-oxadiazole
CID 102802215
3-(1-chlorobutyl)-5-(2-fluoro-4-methylphenyl)-1,2,4-oxadiazole
CID 103095850
1-[5-(1,3-dimethylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]-N-methylmethanamine
CID 102802205
3-(1-chlorobutyl)-5-(2,4,5-trimethylfuran-3-yl)-1,2,4-oxadiazole
CID 103095840
3-(1-chlorobutyl)-5-(2,3-dimethoxyphenyl)-1,2,4-oxadiazole
CID 103095783
5-(5-bromo-2-methoxyphenyl)-3-(1-chlorobutyl)-1,2,4-oxadiazole
CID 112742049
5-(5-bromo-3-pyridinyl)-3-(1-chlorobutyl)-1,2,4-oxadiazole
CID 103095915
3-(1-chlorobutyl)-5-(3-chlorophenyl)-1,2,4-oxadiazole
CID 103095861
3-(2,4-dichlorophenyl)-5-(1,3-dimethylpyrazol-4-yl)-1,2,4-oxadiazole
CID 19326529

Frequently Asked Questions

What is the IUPAC name of 3-(1-chlorobutyl)-5-(1,3-dimethylpyrazol-4-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-(1-chlorobutyl)-5-(1,3-dimethylpyrazol-4-yl)-1,2,4-oxadiazole (CID 103096084) is 3-(1-chlorobutyl)-5-(1,3-dimethylpyrazol-4-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1-chlorobutyl)-5-(1,3-dimethylpyrazol-4-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(1-chlorobutyl)-5-(1,3-dimethylpyrazol-4-yl)-1,2,4-oxadiazole is CCCC(Cl)c1noc(-c2cn(C)nc2C)n1.
What is the InChIKey of 3-(1-chlorobutyl)-5-(1,3-dimethylpyrazol-4-yl)-1,2,4-oxadiazole?
The InChIKey is OZEQLXPCKMIVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN4O/c1-4-5-9(12)10-13-11(17-15-10)8-6-16(3)14-7(8)2/h6,9H,4-5H2,1-3H3.
What are the key properties of 3-(1-chlorobutyl)-5-(1,3-dimethylpyrazol-4-yl)-1,2,4-oxadiazole?
3-(1-chlorobutyl)-5-(1,3-dimethylpyrazol-4-yl)-1,2,4-oxadiazole has a molecular weight of 254.72 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-chlorobutyl)-5-(1,3-dimethylpyrazol-4-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 103096084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).