3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[[2-(4-tert-butylphenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide

C23H29BrN6O4 — CID 17085114

About 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[[2-(4-tert-butylphenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide

3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[[2-(4-tert-butylphenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 17085114) has the molecular formula C23H29BrN6O4 and a molecular weight of 533.43 g/mol. Its IUPAC name is 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[[2-(4-tert-butylphenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[[2-(4-tert-butylphenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
• PubChem CID: 17085114
• Molecular Formula: C23H29BrN6O4
• Molecular Weight: 533.43 g/mol
• Exact Mass: 532.14
• IUPAC Name: 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[[2-(4-tert-butylphenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
• SMILES: Cc1nn(Cc2noc(C(=O)NCCNC(=O)COc3ccc(C(C)(C)C)cc3)n2)c(C)c1Br
• InChI: InChI=1S/C23H29BrN6O4/c1-14-20(24)15(2)30(28-14)12-18-27-22(34-29-18)21(32)26-11-10-25-19(31)13-33-17-8-6-16(7-9-17)23(3,4)5/h6-9H,10-13H2,1-5H3,(H,25,31)(H,26,32)
• InChIKey: UJPDTMWVWYNFOW-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 124.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.43
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[[2-(4-tert-butylphenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?

The IUPAC name of 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[[2-(4-tert-butylphenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide (CID 17085114) is 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[[2-(4-tert-butylphenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide.

What is the SMILES notation for 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[[2-(4-tert-butylphenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?

The canonical SMILES for 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[[2-(4-tert-butylphenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide is Cc1nn(Cc2noc(C(=O)NCCNC(=O)COc3ccc(C(C)(C)C)cc3)n2)c(C)c1Br.

What is the InChIKey of 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[[2-(4-tert-butylphenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?

The InChIKey is UJPDTMWVWYNFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BrN6O4/c1-14-20(24)15(2)30(28-14)12-18-27-22(34-29-18)21(32)26-11-10-25-19(31)13-33-17-8-6-16(7-9-17)23(3,4)5/h6-9H,10-13H2,1-5H3,(H,25,31)(H,26,32).

What are the key properties of 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[[2-(4-tert-butylphenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?

3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[[2-(4-tert-butylphenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 533.43 g/mol, XLogP of 2.92, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[[2-(4-tert-butylphenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 17085114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).