5-[1-(3-chlorophenoxy)ethyl]-3-[3-(2-ethylpyrazol-3-yl)phenyl]-1,2,4-oxadiazole

C21H19ClN4O2 — CID 53012119

IUPAC5-[1-(3-chlorophenoxy)ethyl]-3-[3-(2-ethylpyrazol-3-yl)phenyl]-1,2,4-oxadiazole
SMILESCCn1nccc1-c1cccc(-c2noc(C(C)Oc3cccc(Cl)c3)n2)c1
InChIInChI=1S/C21H19ClN4O2/c1-3-26-19(10-11-23-26)15-6-4-7-16(12-15)20-24-21(28-25-20)14(2)27-18-9-5-8-17(22)13-18/h4-14H,3H2,1-2H3
InChIKeySRJJQBBURPCGPV-UHFFFAOYSA-N
MW394.86 g/mol
LogP5.41
Rot. Bonds6

About 5-[1-(3-chlorophenoxy)ethyl]-3-[3-(2-ethylpyrazol-3-yl)phenyl]-1,2,4-oxadiazole

5-[1-(3-chlorophenoxy)ethyl]-3-[3-(2-ethylpyrazol-3-yl)phenyl]-1,2,4-oxadiazole (PubChem CID 53012119) has the molecular formula C21H19ClN4O2 and a molecular weight of 394.86 g/mol. Its IUPAC name is 5-[1-(3-chlorophenoxy)ethyl]-3-[3-(2-ethylpyrazol-3-yl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-(3-chlorophenoxy)ethyl]-3-[3-(2-ethylpyrazol-3-yl)phenyl]-1,2,4-oxadiazole
PubChem CID53012119
Molecular FormulaC21H19ClN4O2
Molecular Weight394.86 g/mol
Exact Mass394.12
IUPAC Name5-[1-(3-chlorophenoxy)ethyl]-3-[3-(2-ethylpyrazol-3-yl)phenyl]-1,2,4-oxadiazole
SMILESCCn1nccc1-c1cccc(-c2noc(C(C)Oc3cccc(Cl)c3)n2)c1
InChIInChI=1S/C21H19ClN4O2/c1-3-26-19(10-11-23-26)15-6-4-7-16(12-15)20-24-21(28-25-20)14(2)27-18-9-5-8-17(22)13-18/h4-14H,3H2,1-2H3
InChIKeySRJJQBBURPCGPV-UHFFFAOYSA-N
XLogP5.41
TPSA65.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.86
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(1S)-1-(3-chlorophenoxy)ethyl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 7385204
3-(4-bromophenyl)-5-[(1R)-1-(3-chlorophenoxy)ethyl]-1,2,4-oxadiazole
CID 1313859
N-[1-[3-[3-(2-ethylpyrazol-3-yl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 53043089
7-[5-[1-(3-chlorophenoxy)ethyl]-1,2,4-oxadiazol-3-yl]-4-ethyl-1H-quinoxaline-2,3-dione
CID 53065452
5-[1-(3-methylphenoxy)ethyl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 6472807
5-[(1R)-1-(3-chlorophenoxy)ethyl]-3-pyridin-2-yl-1,2,4-oxadiazole
CID 895311
6-[5-[1-(3-chlorophenoxy)ethyl]-1,2,4-oxadiazol-3-yl]-3-propyl-1H-benzimidazol-2-one
CID 53041999
5-[(1S)-1-(3-chlorophenoxy)ethyl]-3-pyridazin-3-yl-1,2,4-oxadiazole
CID 96571111
5-[(1S)-1-(2,4-dichlorophenoxy)ethyl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 8895376
3-bromo-5-[1-(3-chlorophenoxy)ethyl]-1,2,4-oxadiazole
CID 112571524
5-(3,5-dimethylphenyl)-3-[3-(2-ethylpyrazol-3-yl)phenyl]-1,2,4-oxadiazole
CID 53138557
N-[(1R)-1-[3-[3-(2-ethylpyrazol-3-yl)phenyl]-1,2,4-oxadiazol-5-yl]-2-methylpropyl]furan-2-carboxamide
CID 95094183

Frequently Asked Questions

What is the IUPAC name of 5-[1-(3-chlorophenoxy)ethyl]-3-[3-(2-ethylpyrazol-3-yl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[1-(3-chlorophenoxy)ethyl]-3-[3-(2-ethylpyrazol-3-yl)phenyl]-1,2,4-oxadiazole (CID 53012119) is 5-[1-(3-chlorophenoxy)ethyl]-3-[3-(2-ethylpyrazol-3-yl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-(3-chlorophenoxy)ethyl]-3-[3-(2-ethylpyrazol-3-yl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-(3-chlorophenoxy)ethyl]-3-[3-(2-ethylpyrazol-3-yl)phenyl]-1,2,4-oxadiazole is CCn1nccc1-c1cccc(-c2noc(C(C)Oc3cccc(Cl)c3)n2)c1.
What is the InChIKey of 5-[1-(3-chlorophenoxy)ethyl]-3-[3-(2-ethylpyrazol-3-yl)phenyl]-1,2,4-oxadiazole?
The InChIKey is SRJJQBBURPCGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O2/c1-3-26-19(10-11-23-26)15-6-4-7-16(12-15)20-24-21(28-25-20)14(2)27-18-9-5-8-17(22)13-18/h4-14H,3H2,1-2H3.
What are the key properties of 5-[1-(3-chlorophenoxy)ethyl]-3-[3-(2-ethylpyrazol-3-yl)phenyl]-1,2,4-oxadiazole?
5-[1-(3-chlorophenoxy)ethyl]-3-[3-(2-ethylpyrazol-3-yl)phenyl]-1,2,4-oxadiazole has a molecular weight of 394.86 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3-chlorophenoxy)ethyl]-3-[3-(2-ethylpyrazol-3-yl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 53012119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).