3-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-(2-methylpropyl)pyrazol-1-yl]-N-(4-phenylbutyl)benzamide

C27H31N5O2 — CID 46086567

About 3-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-(2-methylpropyl)pyrazol-1-yl]-N-(4-phenylbutyl)benzamide

3-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-(2-methylpropyl)pyrazol-1-yl]-N-(4-phenylbutyl)benzamide (PubChem CID 46086567) has the molecular formula C27H31N5O2 and a molecular weight of 457.58 g/mol. Its IUPAC name is 3-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-(2-methylpropyl)pyrazol-1-yl]-N-(4-phenylbutyl)benzamide.

Molecular Properties

• Compound Name: 3-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-(2-methylpropyl)pyrazol-1-yl]-N-(4-phenylbutyl)benzamide
• PubChem CID: 46086567
• Molecular Formula: C27H31N5O2
• Molecular Weight: 457.58 g/mol
• Exact Mass: 457.25
• IUPAC Name: 3-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-(2-methylpropyl)pyrazol-1-yl]-N-(4-phenylbutyl)benzamide
• SMILES: Cc1nnc(-c2cc(CC(C)C)n(-c3cccc(C(=O)NCCCCc4ccccc4)c3)n2)o1
• InChI: InChI=1S/C27H31N5O2/c1-19(2)16-24-18-25(27-30-29-20(3)34-27)31-32(24)23-14-9-13-22(17-23)26(33)28-15-8-7-12-21-10-5-4-6-11-21/h4-6,9-11,13-14,17-19H,7-8,12,15-16H2,1-3H3,(H,28,33)
• InChIKey: ILKJWDLTEVTYBB-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 85.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.58
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-(2-methylpropyl)pyrazol-1-yl]-N-(4-phenylbutyl)benzamide?

The IUPAC name of 3-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-(2-methylpropyl)pyrazol-1-yl]-N-(4-phenylbutyl)benzamide (CID 46086567) is 3-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-(2-methylpropyl)pyrazol-1-yl]-N-(4-phenylbutyl)benzamide.

What is the SMILES notation for 3-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-(2-methylpropyl)pyrazol-1-yl]-N-(4-phenylbutyl)benzamide?

The canonical SMILES for 3-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-(2-methylpropyl)pyrazol-1-yl]-N-(4-phenylbutyl)benzamide is Cc1nnc(-c2cc(CC(C)C)n(-c3cccc(C(=O)NCCCCc4ccccc4)c3)n2)o1.

What is the InChIKey of 3-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-(2-methylpropyl)pyrazol-1-yl]-N-(4-phenylbutyl)benzamide?

The InChIKey is ILKJWDLTEVTYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2/c1-19(2)16-24-18-25(27-30-29-20(3)34-27)31-32(24)23-14-9-13-22(17-23)26(33)28-15-8-7-12-21-10-5-4-6-11-21/h4-6,9-11,13-14,17-19H,7-8,12,15-16H2,1-3H3,(H,28,33).

What are the key properties of 3-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-(2-methylpropyl)pyrazol-1-yl]-N-(4-phenylbutyl)benzamide?

3-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-(2-methylpropyl)pyrazol-1-yl]-N-(4-phenylbutyl)benzamide has a molecular weight of 457.58 g/mol, XLogP of 5.18, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-(2-methylpropyl)pyrazol-1-yl]-N-(4-phenylbutyl)benzamide is sourced from PubChem (CID 46086567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).