2-[4-[5-[5-(2-chlorophenyl)-1-ethylpyrazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]acetaldehyde

C23H21ClN4O2 — CID 87285465

About 2-[4-[5-[5-(2-chlorophenyl)-1-ethylpyrazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]acetaldehyde

2-[4-[5-[5-(2-chlorophenyl)-1-ethylpyrazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]acetaldehyde (PubChem CID 87285465) has the molecular formula C23H21ClN4O2 and a molecular weight of 420.90 g/mol. Its IUPAC name is 2-[4-[5-[5-(2-chlorophenyl)-1-ethylpyrazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[4-[5-[5-(2-chlorophenyl)-1-ethylpyrazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]acetaldehyde
• PubChem CID: 87285465
• Molecular Formula: C23H21ClN4O2
• Molecular Weight: 420.90 g/mol
• Exact Mass: 420.14
• IUPAC Name: 2-[4-[5-[5-(2-chlorophenyl)-1-ethylpyrazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]acetaldehyde
• SMILES: CCn1nc(-c2nc(-c3cc(C)c(CC=O)c(C)c3)no2)cc1-c1ccccc1Cl
• InChI: InChI=1S/C23H21ClN4O2/c1-4-28-21(18-7-5-6-8-19(18)24)13-20(26-28)23-25-22(27-30-23)16-11-14(2)17(9-10-29)15(3)12-16/h5-8,10-13H,4,9H2,1-3H3
• InChIKey: MZKKXXAGOFOHMQ-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 73.81 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.90
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[5-(2-chlorophenyl)-1-ethylpyrazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]acetaldehyde?

The IUPAC name of 2-[4-[5-[5-(2-chlorophenyl)-1-ethylpyrazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]acetaldehyde (CID 87285465) is 2-[4-[5-[5-(2-chlorophenyl)-1-ethylpyrazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]acetaldehyde.

What is the SMILES notation for 2-[4-[5-[5-(2-chlorophenyl)-1-ethylpyrazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]acetaldehyde?

The canonical SMILES for 2-[4-[5-[5-(2-chlorophenyl)-1-ethylpyrazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]acetaldehyde is CCn1nc(-c2nc(-c3cc(C)c(CC=O)c(C)c3)no2)cc1-c1ccccc1Cl.

What is the InChIKey of 2-[4-[5-[5-(2-chlorophenyl)-1-ethylpyrazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]acetaldehyde?

The InChIKey is MZKKXXAGOFOHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O2/c1-4-28-21(18-7-5-6-8-19(18)24)13-20(26-28)23-25-22(27-30-23)16-11-14(2)17(9-10-29)15(3)12-16/h5-8,10-13H,4,9H2,1-3H3.

What are the key properties of 2-[4-[5-[5-(2-chlorophenyl)-1-ethylpyrazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]acetaldehyde?

2-[4-[5-[5-(2-chlorophenyl)-1-ethylpyrazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]acetaldehyde has a molecular weight of 420.90 g/mol, XLogP of 5.30, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5-[5-(2-chlorophenyl)-1-ethylpyrazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]acetaldehyde is sourced from PubChem (CID 87285465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).