[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate

C25H23ClN4O3 — CID 16563922

About [3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate

[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate (PubChem CID 16563922) has the molecular formula C25H23ClN4O3 and a molecular weight of 462.94 g/mol. Its IUPAC name is [3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate.

Molecular Properties

• Compound Name: [3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate
• PubChem CID: 16563922
• Molecular Formula: C25H23ClN4O3
• Molecular Weight: 462.94 g/mol
• Exact Mass: 462.15
• IUPAC Name: [3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate
• SMILES: Cc1ccc(Cn2nc(C)c(/C=C/C(=O)OCc3nc(-c4cccc(Cl)c4)no3)c2C)cc1
• InChI: InChI=1S/C25H23ClN4O3/c1-16-7-9-19(10-8-16)14-30-18(3)22(17(2)28-30)11-12-24(31)32-15-23-27-25(29-33-23)20-5-4-6-21(26)13-20/h4-13H,14-15H2,1-3H3/b12-11+
• InChIKey: MKUYBZVBQPXCEJ-VAWYXSNFSA-N
• XLogP: 5.32
• TPSA: 83.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.94
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate?

The IUPAC name of [3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate (CID 16563922) is [3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate.

What is the SMILES notation for [3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate?

The canonical SMILES for [3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate is Cc1ccc(Cn2nc(C)c(/C=C/C(=O)OCc3nc(-c4cccc(Cl)c4)no3)c2C)cc1.

What is the InChIKey of [3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate?

The InChIKey is MKUYBZVBQPXCEJ-VAWYXSNFSA-N. The full InChI is InChI=1S/C25H23ClN4O3/c1-16-7-9-19(10-8-16)14-30-18(3)22(17(2)28-30)11-12-24(31)32-15-23-27-25(29-33-23)20-5-4-6-21(26)13-20/h4-13H,14-15H2,1-3H3/b12-11+.

What are the key properties of [3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate?

[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate has a molecular weight of 462.94 g/mol, XLogP of 5.32, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 16563922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).