3-(4-bromo-3,5-dimethylphenyl)-5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazole;methyl 4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2,6-dimethylbenzoate

C36H43BrN6O4 — CID 158250794

About 3-(4-bromo-3,5-dimethylphenyl)-5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazole;methyl 4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2,6-dimethylbenzoate

3-(4-bromo-3,5-dimethylphenyl)-5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazole;methyl 4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2,6-dimethylbenzoate (PubChem CID 158250794) has the molecular formula C36H43BrN6O4 and a molecular weight of 703.68 g/mol. Its IUPAC name is 3-(4-bromo-3,5-dimethylphenyl)-5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazole;methyl 4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2,6-dimethylbenzoate.

Molecular Properties

• Compound Name: 3-(4-bromo-3,5-dimethylphenyl)-5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazole;methyl 4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2,6-dimethylbenzoate
• PubChem CID: 158250794
• Molecular Formula: C36H43BrN6O4
• Molecular Weight: 703.68 g/mol
• Exact Mass: 702.25
• IUPAC Name: 3-(4-bromo-3,5-dimethylphenyl)-5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazole;methyl 4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2,6-dimethylbenzoate
• SMILES: COC(=O)c1c(C)cc(C2=NOC(C)(c3cc(C)nn3C)C2)cc1C.Cc1cc(C2(C)CC(c3cc(C)c(Br)c(C)c3)=NO2)n(C)n1
• InChI: InChI=1S/C19H23N3O3.C17H20BrN3O/c1-11-7-14(8-12(2)17(11)18(23)24-6)15-10-19(4,25-21-15)16-9-13(3)20-22(16)5;1-10-6-13(7-11(2)16(10)18)14-9-17(4,22-20-14)15-8-12(3)19-21(15)5/h7-9H,10H2,1-6H3;6-8H,9H2,1-5H3
• InChIKey: GGROYXSZVZMKCJ-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 105.12 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.68
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3,5-dimethylphenyl)-5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazole;methyl 4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2,6-dimethylbenzoate?

The IUPAC name of 3-(4-bromo-3,5-dimethylphenyl)-5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazole;methyl 4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2,6-dimethylbenzoate (CID 158250794) is 3-(4-bromo-3,5-dimethylphenyl)-5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazole;methyl 4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2,6-dimethylbenzoate.

What is the SMILES notation for 3-(4-bromo-3,5-dimethylphenyl)-5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazole;methyl 4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2,6-dimethylbenzoate?

The canonical SMILES for 3-(4-bromo-3,5-dimethylphenyl)-5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazole;methyl 4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2,6-dimethylbenzoate is COC(=O)c1c(C)cc(C2=NOC(C)(c3cc(C)nn3C)C2)cc1C.Cc1cc(C2(C)CC(c3cc(C)c(Br)c(C)c3)=NO2)n(C)n1.

What is the InChIKey of 3-(4-bromo-3,5-dimethylphenyl)-5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazole;methyl 4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2,6-dimethylbenzoate?

The InChIKey is GGROYXSZVZMKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3.C17H20BrN3O/c1-11-7-14(8-12(2)17(11)18(23)24-6)15-10-19(4,25-21-15)16-9-13(3)20-22(16)5;1-10-6-13(7-11(2)16(10)18)14-9-17(4,22-20-14)15-8-12(3)19-21(15)5/h7-9H,10H2,1-6H3;6-8H,9H2,1-5H3.

What are the key properties of 3-(4-bromo-3,5-dimethylphenyl)-5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazole;methyl 4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2,6-dimethylbenzoate?

3-(4-bromo-3,5-dimethylphenyl)-5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazole;methyl 4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2,6-dimethylbenzoate has a molecular weight of 703.68 g/mol, XLogP of 7.32, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-bromo-3,5-dimethylphenyl)-5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazole;methyl 4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2,6-dimethylbenzoate is sourced from PubChem (CID 158250794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).