3-(3-bromo-4-methylphenyl)-5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazole;methyl 5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoate

C34H39BrN6O4 — CID 157308159

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

3-(3-bromo-4-methylphenyl)-5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazole;methyl 5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoate (PubChem CID 157308159) has the molecular formula C34H39BrN6O4 and a molecular weight of 675.63 g/mol. Its IUPAC name is 3-(3-bromo-4-methylphenyl)-5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazole;methyl 5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoate.

Molecular Properties

• Compound Name: 3-(3-bromo-4-methylphenyl)-5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazole;methyl 5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoate
• PubChem CID: 157308159
• Molecular Formula: C34H39BrN6O4
• Molecular Weight: 675.63 g/mol
• Exact Mass: 674.22
• IUPAC Name: 3-(3-bromo-4-methylphenyl)-5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazole;methyl 5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoate
• SMILES: COC(=O)c1cc(C2=NOC(C)(c3cc(C)nn3C)C2)ccc1C.Cc1cc(C2(C)CC(c3ccc(C)c(Br)c3)=NO2)n(C)n1
• InChI: InChI=1S/C18H21N3O3.C16H18BrN3O/c1-11-6-7-13(9-14(11)17(22)23-5)15-10-18(3,24-20-15)16-8-12(2)19-21(16)4;1-10-5-6-12(8-13(10)17)14-9-16(3,21-19-14)15-7-11(2)18-20(15)4/h6-9H,10H2,1-5H3;5-8H,9H2,1-4H3
• InChIKey: BCSSQMRCVPXUQB-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 105.12 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.63
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 3-(3-bromo-4-methylphenyl)-5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazole;methyl 5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoate (CID 157308159) is 3-(3-bromo-4-methylphenyl)-5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazole;methyl 5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoate.

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

The canonical SMILES for 3-(3-bromo-4-methylphenyl)-5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazole;methyl 5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoate is COC(=O)c1cc(C2=NOC(C)(c3cc(C)nn3C)C2)ccc1C.Cc1cc(C2(C)CC(c3ccc(C)c(Br)c3)=NO2)n(C)n1.

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

The InChIKey is BCSSQMRCVPXUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3.C16H18BrN3O/c1-11-6-7-13(9-14(11)17(22)23-5)15-10-18(3,24-20-15)16-8-12(2)19-21(16)4;1-10-5-6-12(8-13(10)17)14-9-16(3,21-19-14)15-7-11(2)18-20(15)4/h6-9H,10H2,1-5H3;5-8H,9H2,1-4H3.

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

3-(3-bromo-4-methylphenyl)-5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazole;methyl 5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoate has a molecular weight of 675.63 g/mol, XLogP of 6.70, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-bromo-4-methylphenyl)-5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazole;methyl 5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoate is sourced from PubChem (CID 157308159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).