5-[2-(4-methylphenyl)sulfonylethyl]-3-[3-(2-methylpyrazol-3-yl)phenyl]-1,2,4-oxadiazole

C21H20N4O3S — CID 53138445

IUPAC5-[2-(4-methylphenyl)sulfonylethyl]-3-[3-(2-methylpyrazol-3-yl)phenyl]-1,2,4-oxadiazole
SMILESCc1ccc(S(=O)(=O)CCc2nc(-c3cccc(-c4ccnn4C)c3)no2)cc1
InChIInChI=1S/C21H20N4O3S/c1-15-6-8-18(9-7-15)29(26,27)13-11-20-23-21(24-28-20)17-5-3-4-16(14-17)19-10-12-22-25(19)2/h3-10,12,14H,11,13H2,1-2H3
InChIKeyHXJSQVRFIIIWOV-UHFFFAOYSA-N
MW408.48 g/mol
LogP3.46
Rot. Bonds6

About 5-[2-(4-methylphenyl)sulfonylethyl]-3-[3-(2-methylpyrazol-3-yl)phenyl]-1,2,4-oxadiazole

5-[2-(4-methylphenyl)sulfonylethyl]-3-[3-(2-methylpyrazol-3-yl)phenyl]-1,2,4-oxadiazole (PubChem CID 53138445) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is 5-[2-(4-methylphenyl)sulfonylethyl]-3-[3-(2-methylpyrazol-3-yl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[2-(4-methylphenyl)sulfonylethyl]-3-[3-(2-methylpyrazol-3-yl)phenyl]-1,2,4-oxadiazole
PubChem CID53138445
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC Name5-[2-(4-methylphenyl)sulfonylethyl]-3-[3-(2-methylpyrazol-3-yl)phenyl]-1,2,4-oxadiazole
SMILESCc1ccc(S(=O)(=O)CCc2nc(-c3cccc(-c4ccnn4C)c3)no2)cc1
InChIInChI=1S/C21H20N4O3S/c1-15-6-8-18(9-7-15)29(26,27)13-11-20-23-21(24-28-20)17-5-3-4-16(14-17)19-10-12-22-25(19)2/h3-10,12,14H,11,13H2,1-2H3
InChIKeyHXJSQVRFIIIWOV-UHFFFAOYSA-N
XLogP3.46
TPSA90.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-fluoro-N-[[3-[3-(2-methylpyrazol-3-yl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide
CID 53138425
5-[(4-bromophenyl)methyl]-3-[3-(2-methylpyrazol-3-yl)phenyl]-1,2,4-oxadiazole
CID 53138479
5-(2-methylphenyl)-3-[3-(2-methylpyrazol-3-yl)phenyl]-1,2,4-oxadiazole
CID 53138468
3-[3-(2-methylpyrazol-3-yl)phenyl]-5-(2-phenylethenyl)-1,2,4-oxadiazole
CID 71842832
5-(3,4-dimethoxyphenyl)-3-[3-(2-methylpyrazol-3-yl)phenyl]-1,2,4-oxadiazole
CID 53138515
5-(3,4-diethoxyphenyl)-3-[3-(2-methylpyrazol-3-yl)phenyl]-1,2,4-oxadiazole
CID 53138486
3-[5-[2-(4-methylphenyl)ethyl]-1,2,4-oxadiazol-3-yl]phenol
CID 62503643
N-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]ethanesulfonamide
CID 110323882
3-[5-(2-methylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]phenol
CID 62920980
N-methyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]methanesulfonamide
CID 53278268
4-methyl-N-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 110323732
4-methyl-N-(2-methylpropyl)-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 83288824

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-methylphenyl)sulfonylethyl]-3-[3-(2-methylpyrazol-3-yl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[2-(4-methylphenyl)sulfonylethyl]-3-[3-(2-methylpyrazol-3-yl)phenyl]-1,2,4-oxadiazole (CID 53138445) is 5-[2-(4-methylphenyl)sulfonylethyl]-3-[3-(2-methylpyrazol-3-yl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[2-(4-methylphenyl)sulfonylethyl]-3-[3-(2-methylpyrazol-3-yl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[2-(4-methylphenyl)sulfonylethyl]-3-[3-(2-methylpyrazol-3-yl)phenyl]-1,2,4-oxadiazole is Cc1ccc(S(=O)(=O)CCc2nc(-c3cccc(-c4ccnn4C)c3)no2)cc1.
What is the InChIKey of 5-[2-(4-methylphenyl)sulfonylethyl]-3-[3-(2-methylpyrazol-3-yl)phenyl]-1,2,4-oxadiazole?
The InChIKey is HXJSQVRFIIIWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S/c1-15-6-8-18(9-7-15)29(26,27)13-11-20-23-21(24-28-20)17-5-3-4-16(14-17)19-10-12-22-25(19)2/h3-10,12,14H,11,13H2,1-2H3.
What are the key properties of 5-[2-(4-methylphenyl)sulfonylethyl]-3-[3-(2-methylpyrazol-3-yl)phenyl]-1,2,4-oxadiazole?
5-[2-(4-methylphenyl)sulfonylethyl]-3-[3-(2-methylpyrazol-3-yl)phenyl]-1,2,4-oxadiazole has a molecular weight of 408.48 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-methylphenyl)sulfonylethyl]-3-[3-(2-methylpyrazol-3-yl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 53138445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).