[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl] 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate

C22H28N4O4 — CID 86956368

About [4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl] 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate

[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl] 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate (PubChem CID 86956368) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is [4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl] 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate.

Molecular Properties

• Compound Name: [4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl] 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate
• PubChem CID: 86956368
• Molecular Formula: C22H28N4O4
• Molecular Weight: 412.49 g/mol
• Exact Mass: 412.21
• IUPAC Name: [4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl] 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate
• SMILES: Cc1noc(COc2ccc(OC(=O)CCc3c(C)nn(CC(C)C)c3C)cc2)n1
• InChI: InChI=1S/C22H28N4O4/c1-14(2)12-26-16(4)20(15(3)24-26)10-11-22(27)29-19-8-6-18(7-9-19)28-13-21-23-17(5)25-30-21/h6-9,14H,10-13H2,1-5H3
• InChIKey: MJYIKHMWGSESFN-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 92.27 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.49
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl] 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate?

The IUPAC name of [4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl] 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate (CID 86956368) is [4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl] 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate.

What is the SMILES notation for [4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl] 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate?

The canonical SMILES for [4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl] 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate is Cc1noc(COc2ccc(OC(=O)CCc3c(C)nn(CC(C)C)c3C)cc2)n1.

What is the InChIKey of [4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl] 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate?

The InChIKey is MJYIKHMWGSESFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4/c1-14(2)12-26-16(4)20(15(3)24-26)10-11-22(27)29-19-8-6-18(7-9-19)28-13-21-23-17(5)25-30-21/h6-9,14H,10-13H2,1-5H3.

What are the key properties of [4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl] 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate?

[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl] 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate has a molecular weight of 412.49 g/mol, XLogP of 3.96, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl] 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate is sourced from PubChem (CID 86956368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).