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

C10H13ClN4O — CID 103119661

IUPAC3-(1-chlorobutyl)-5-(1-methylpyrazol-3-yl)-1,2,4-oxadiazole
SMILESCCCC(Cl)c1noc(-c2ccn(C)n2)n1
InChIInChI=1S/C10H13ClN4O/c1-3-4-7(11)9-12-10(16-14-9)8-5-6-15(2)13-8/h5-7H,3-4H2,1-2H3
InChIKeyQNRVTNSMGLVBFB-UHFFFAOYSA-N
MW240.69 g/mol
LogP2.55
Rot. Bonds4

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

3-(1-chlorobutyl)-5-(1-methylpyrazol-3-yl)-1,2,4-oxadiazole (PubChem CID 103119661) has the molecular formula C10H13ClN4O and a molecular weight of 240.69 g/mol. Its IUPAC name is 3-(1-chlorobutyl)-5-(1-methylpyrazol-3-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1-chlorobutyl)-5-(1-methylpyrazol-3-yl)-1,2,4-oxadiazole
PubChem CID103119661
Molecular FormulaC10H13ClN4O
Molecular Weight240.69 g/mol
Exact Mass240.08
IUPAC Name3-(1-chlorobutyl)-5-(1-methylpyrazol-3-yl)-1,2,4-oxadiazole
SMILESCCCC(Cl)c1noc(-c2ccn(C)n2)n1
InChIInChI=1S/C10H13ClN4O/c1-3-4-7(11)9-12-10(16-14-9)8-5-6-15(2)13-8/h5-7H,3-4H2,1-2H3
InChIKeyQNRVTNSMGLVBFB-UHFFFAOYSA-N
XLogP2.55
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 52.55
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-(1,3-dimethylpyrazol-4-yl)-1,2,4-oxadiazole
CID 103096084
3-(1-chlorobutyl)-5-(1,5-dimethylpyrazol-4-yl)-1,2,4-oxadiazole
CID 103096002
cyclopropyl-[5-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]methanamine
CID 103121818
3-(1-chlorobutyl)-5-(3-chlorophenyl)-1,2,4-oxadiazole
CID 103095861
1-[5-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]-2-pyrrolidin-1-ylethanamine
CID 103121999
3-(1-chlorobutyl)-5-(2-fluoro-4-methylphenyl)-1,2,4-oxadiazole
CID 103095850
5-(1-benzothiophen-2-yl)-3-(1-chlorobutyl)-1,2,4-oxadiazole
CID 103096007
N-methyl-1-[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 65198229
3-(1-chlorobutyl)-5-(2,4,5-trimethylfuran-3-yl)-1,2,4-oxadiazole
CID 103095840
5-(5-bromo-3-pyridinyl)-3-(1-chlorobutyl)-1,2,4-oxadiazole
CID 103095915
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

Frequently Asked Questions

What is the IUPAC name of 3-(1-chlorobutyl)-5-(1-methylpyrazol-3-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-(1-chlorobutyl)-5-(1-methylpyrazol-3-yl)-1,2,4-oxadiazole (CID 103119661) is 3-(1-chlorobutyl)-5-(1-methylpyrazol-3-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1-chlorobutyl)-5-(1-methylpyrazol-3-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(1-chlorobutyl)-5-(1-methylpyrazol-3-yl)-1,2,4-oxadiazole is CCCC(Cl)c1noc(-c2ccn(C)n2)n1.
What is the InChIKey of 3-(1-chlorobutyl)-5-(1-methylpyrazol-3-yl)-1,2,4-oxadiazole?
The InChIKey is QNRVTNSMGLVBFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN4O/c1-3-4-7(11)9-12-10(16-14-9)8-5-6-15(2)13-8/h5-7H,3-4H2,1-2H3.
What are the key properties of 3-(1-chlorobutyl)-5-(1-methylpyrazol-3-yl)-1,2,4-oxadiazole?
3-(1-chlorobutyl)-5-(1-methylpyrazol-3-yl)-1,2,4-oxadiazole has a molecular weight of 240.69 g/mol, XLogP of 2.55, 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-methylpyrazol-3-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 103119661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).