3-[3-(2-ethylpyrazol-3-yl)phenyl]-5-[(1R)-1-phenylpropyl]-1,2,4-oxadiazole

C22H22N4O — CID 95094192

IUPAC3-[3-(2-ethylpyrazol-3-yl)phenyl]-5-[(1R)-1-phenylpropyl]-1,2,4-oxadiazole
SMILESCC[C@H](c1ccccc1)c1nc(-c2cccc(-c3ccnn3CC)c2)no1
InChIInChI=1S/C22H22N4O/c1-3-19(16-9-6-5-7-10-16)22-24-21(25-27-22)18-12-8-11-17(15-18)20-13-14-23-26(20)4-2/h5-15,19H,3-4H2,1-2H3/t19-/m1/s1
InChIKeyLRRBMXOQELGQJE-LJQANCHMSA-N
MW358.45 g/mol
LogP5.16
Rot. Bonds6

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

3-[3-(2-ethylpyrazol-3-yl)phenyl]-5-[(1R)-1-phenylpropyl]-1,2,4-oxadiazole (PubChem CID 95094192) has the molecular formula C22H22N4O and a molecular weight of 358.45 g/mol. Its IUPAC name is 3-[3-(2-ethylpyrazol-3-yl)phenyl]-5-[(1R)-1-phenylpropyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[3-(2-ethylpyrazol-3-yl)phenyl]-5-[(1R)-1-phenylpropyl]-1,2,4-oxadiazole
PubChem CID95094192
Molecular FormulaC22H22N4O
Molecular Weight358.45 g/mol
Exact Mass358.18
IUPAC Name3-[3-(2-ethylpyrazol-3-yl)phenyl]-5-[(1R)-1-phenylpropyl]-1,2,4-oxadiazole
SMILESCC[C@H](c1ccccc1)c1nc(-c2cccc(-c3ccnn3CC)c2)no1
InChIInChI=1S/C22H22N4O/c1-3-19(16-9-6-5-7-10-16)22-24-21(25-27-22)18-12-8-11-17(15-18)20-13-14-23-26(20)4-2/h5-15,19H,3-4H2,1-2H3/t19-/m1/s1
InChIKeyLRRBMXOQELGQJE-LJQANCHMSA-N
XLogP5.16
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.45
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-ethylpyrazol-3-yl)phenyl]-5-[(1R)-1-phenylpropyl]-1,2,4-oxadiazole?
The IUPAC name of 3-[3-(2-ethylpyrazol-3-yl)phenyl]-5-[(1R)-1-phenylpropyl]-1,2,4-oxadiazole (CID 95094192) is 3-[3-(2-ethylpyrazol-3-yl)phenyl]-5-[(1R)-1-phenylpropyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[3-(2-ethylpyrazol-3-yl)phenyl]-5-[(1R)-1-phenylpropyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[3-(2-ethylpyrazol-3-yl)phenyl]-5-[(1R)-1-phenylpropyl]-1,2,4-oxadiazole is CC[C@H](c1ccccc1)c1nc(-c2cccc(-c3ccnn3CC)c2)no1.
What is the InChIKey of 3-[3-(2-ethylpyrazol-3-yl)phenyl]-5-[(1R)-1-phenylpropyl]-1,2,4-oxadiazole?
The InChIKey is LRRBMXOQELGQJE-LJQANCHMSA-N. The full InChI is InChI=1S/C22H22N4O/c1-3-19(16-9-6-5-7-10-16)22-24-21(25-27-22)18-12-8-11-17(15-18)20-13-14-23-26(20)4-2/h5-15,19H,3-4H2,1-2H3/t19-/m1/s1.
What are the key properties of 3-[3-(2-ethylpyrazol-3-yl)phenyl]-5-[(1R)-1-phenylpropyl]-1,2,4-oxadiazole?
3-[3-(2-ethylpyrazol-3-yl)phenyl]-5-[(1R)-1-phenylpropyl]-1,2,4-oxadiazole has a molecular weight of 358.45 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-ethylpyrazol-3-yl)phenyl]-5-[(1R)-1-phenylpropyl]-1,2,4-oxadiazole is sourced from PubChem (CID 95094192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).