3-[3-(2-ethylpyrazol-3-yl)phenyl]-5-(4-methoxy-2-methylphenyl)-1,2,4-oxadiazole

C21H20N4O2 — CID 53138585

IUPAC3-[3-(2-ethylpyrazol-3-yl)phenyl]-5-(4-methoxy-2-methylphenyl)-1,2,4-oxadiazole
SMILESCCn1nccc1-c1cccc(-c2noc(-c3ccc(OC)cc3C)n2)c1
InChIInChI=1S/C21H20N4O2/c1-4-25-19(10-11-22-25)15-6-5-7-16(13-15)20-23-21(27-24-20)18-9-8-17(26-3)12-14(18)2/h5-13H,4H2,1-3H3
InChIKeyXTDBQINTXRUZTO-UHFFFAOYSA-N
MW360.42 g/mol
LogP4.60
Rot. Bonds5

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

3-[3-(2-ethylpyrazol-3-yl)phenyl]-5-(4-methoxy-2-methylphenyl)-1,2,4-oxadiazole (PubChem CID 53138585) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is 3-[3-(2-ethylpyrazol-3-yl)phenyl]-5-(4-methoxy-2-methylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[3-(2-ethylpyrazol-3-yl)phenyl]-5-(4-methoxy-2-methylphenyl)-1,2,4-oxadiazole
PubChem CID53138585
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC Name3-[3-(2-ethylpyrazol-3-yl)phenyl]-5-(4-methoxy-2-methylphenyl)-1,2,4-oxadiazole
SMILESCCn1nccc1-c1cccc(-c2noc(-c3ccc(OC)cc3C)n2)c1
InChIInChI=1S/C21H20N4O2/c1-4-25-19(10-11-22-25)15-6-5-7-16(13-15)20-23-21(27-24-20)18-9-8-17(26-3)12-14(18)2/h5-13H,4H2,1-3H3
InChIKeyXTDBQINTXRUZTO-UHFFFAOYSA-N
XLogP4.60
TPSA65.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-ethylpyrazol-3-yl)phenyl]-5-(4-methoxy-2-methylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[3-(2-ethylpyrazol-3-yl)phenyl]-5-(4-methoxy-2-methylphenyl)-1,2,4-oxadiazole (CID 53138585) is 3-[3-(2-ethylpyrazol-3-yl)phenyl]-5-(4-methoxy-2-methylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[3-(2-ethylpyrazol-3-yl)phenyl]-5-(4-methoxy-2-methylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[3-(2-ethylpyrazol-3-yl)phenyl]-5-(4-methoxy-2-methylphenyl)-1,2,4-oxadiazole is CCn1nccc1-c1cccc(-c2noc(-c3ccc(OC)cc3C)n2)c1.
What is the InChIKey of 3-[3-(2-ethylpyrazol-3-yl)phenyl]-5-(4-methoxy-2-methylphenyl)-1,2,4-oxadiazole?
The InChIKey is XTDBQINTXRUZTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2/c1-4-25-19(10-11-22-25)15-6-5-7-16(13-15)20-23-21(27-24-20)18-9-8-17(26-3)12-14(18)2/h5-13H,4H2,1-3H3.
What are the key properties of 3-[3-(2-ethylpyrazol-3-yl)phenyl]-5-(4-methoxy-2-methylphenyl)-1,2,4-oxadiazole?
3-[3-(2-ethylpyrazol-3-yl)phenyl]-5-(4-methoxy-2-methylphenyl)-1,2,4-oxadiazole has a molecular weight of 360.42 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-ethylpyrazol-3-yl)phenyl]-5-(4-methoxy-2-methylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 53138585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).