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

C18H17BrCl2N6O3 — CID 17085082

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

3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 17085082) has the molecular formula C18H17BrCl2N6O3 and a molecular weight of 516.18 g/mol. Its IUPAC name is 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
• PubChem CID: 17085082
• Molecular Formula: C18H17BrCl2N6O3
• Molecular Weight: 516.18 g/mol
• Exact Mass: 513.99
• IUPAC Name: 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
• SMILES: Cc1nn(Cc2noc(C(=O)NCCNC(=O)c3ccc(Cl)c(Cl)c3)n2)c(C)c1Br
• InChI: InChI=1S/C18H17BrCl2N6O3/c1-9-15(19)10(2)27(25-9)8-14-24-18(30-26-14)17(29)23-6-5-22-16(28)11-3-4-12(20)13(21)7-11/h3-4,7H,5-6,8H2,1-2H3,(H,22,28)(H,23,29)
• InChIKey: QRWJFTXGXHRXLR-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 114.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.18
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[(3,4-dichlorobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?

The IUPAC name of 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide (CID 17085082) is 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[(3,4-dichlorobenzoyl)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-[(3,4-dichlorobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?

The canonical SMILES for 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide is Cc1nn(Cc2noc(C(=O)NCCNC(=O)c3ccc(Cl)c(Cl)c3)n2)c(C)c1Br.

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

The InChIKey is QRWJFTXGXHRXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrCl2N6O3/c1-9-15(19)10(2)27(25-9)8-14-24-18(30-26-14)17(29)23-6-5-22-16(28)11-3-4-12(20)13(21)7-11/h3-4,7H,5-6,8H2,1-2H3,(H,22,28)(H,23,29).

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

3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 516.18 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 17085082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).