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

C22H22N4O3 — CID 53138486

IUPAC5-(3,4-diethoxyphenyl)-3-[3-(2-methylpyrazol-3-yl)phenyl]-1,2,4-oxadiazole
SMILESCCOc1ccc(-c2nc(-c3cccc(-c4ccnn4C)c3)no2)cc1OCC
InChIInChI=1S/C22H22N4O3/c1-4-27-19-10-9-17(14-20(19)28-5-2)22-24-21(25-29-22)16-8-6-7-15(13-16)18-11-12-23-26(18)3/h6-14H,4-5H2,1-3H3
InChIKeyGOHPTYLIINLDIP-UHFFFAOYSA-N
MW390.44 g/mol
LogP4.60
Rot. Bonds7

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

5-(3,4-diethoxyphenyl)-3-[3-(2-methylpyrazol-3-yl)phenyl]-1,2,4-oxadiazole (PubChem CID 53138486) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is 5-(3,4-diethoxyphenyl)-3-[3-(2-methylpyrazol-3-yl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(3,4-diethoxyphenyl)-3-[3-(2-methylpyrazol-3-yl)phenyl]-1,2,4-oxadiazole
PubChem CID53138486
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Name5-(3,4-diethoxyphenyl)-3-[3-(2-methylpyrazol-3-yl)phenyl]-1,2,4-oxadiazole
SMILESCCOc1ccc(-c2nc(-c3cccc(-c4ccnn4C)c3)no2)cc1OCC
InChIInChI=1S/C22H22N4O3/c1-4-27-19-10-9-17(14-20(19)28-5-2)22-24-21(25-29-22)16-8-6-7-15(13-16)18-11-12-23-26(18)3/h6-14H,4-5H2,1-3H3
InChIKeyGOHPTYLIINLDIP-UHFFFAOYSA-N
XLogP4.60
TPSA75.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-diethoxyphenyl)-3-[3-(2-methylpyrazol-3-yl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(3,4-diethoxyphenyl)-3-[3-(2-methylpyrazol-3-yl)phenyl]-1,2,4-oxadiazole (CID 53138486) is 5-(3,4-diethoxyphenyl)-3-[3-(2-methylpyrazol-3-yl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(3,4-diethoxyphenyl)-3-[3-(2-methylpyrazol-3-yl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(3,4-diethoxyphenyl)-3-[3-(2-methylpyrazol-3-yl)phenyl]-1,2,4-oxadiazole is CCOc1ccc(-c2nc(-c3cccc(-c4ccnn4C)c3)no2)cc1OCC.
What is the InChIKey of 5-(3,4-diethoxyphenyl)-3-[3-(2-methylpyrazol-3-yl)phenyl]-1,2,4-oxadiazole?
The InChIKey is GOHPTYLIINLDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-4-27-19-10-9-17(14-20(19)28-5-2)22-24-21(25-29-22)16-8-6-7-15(13-16)18-11-12-23-26(18)3/h6-14H,4-5H2,1-3H3.
What are the key properties of 5-(3,4-diethoxyphenyl)-3-[3-(2-methylpyrazol-3-yl)phenyl]-1,2,4-oxadiazole?
5-(3,4-diethoxyphenyl)-3-[3-(2-methylpyrazol-3-yl)phenyl]-1,2,4-oxadiazole has a molecular weight of 390.44 g/mol, XLogP of 4.60, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-diethoxyphenyl)-3-[3-(2-methylpyrazol-3-yl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 53138486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).