3-(4-bromonaphthalen-1-yl)-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]naphthalene-1-carboxylate

C40H39BrN6O4 — CID 162004874

About 3-(4-bromonaphthalen-1-yl)-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]naphthalene-1-carboxylate

3-(4-bromonaphthalen-1-yl)-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]naphthalene-1-carboxylate (PubChem CID 162004874) has the molecular formula C40H39BrN6O4 and a molecular weight of 747.69 g/mol. Its IUPAC name is 3-(4-bromonaphthalen-1-yl)-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]naphthalene-1-carboxylate.

Molecular Properties

• Compound Name: 3-(4-bromonaphthalen-1-yl)-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]naphthalene-1-carboxylate
• PubChem CID: 162004874
• Molecular Formula: C40H39BrN6O4
• Molecular Weight: 747.69 g/mol
• Exact Mass: 746.22
• IUPAC Name: 3-(4-bromonaphthalen-1-yl)-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]naphthalene-1-carboxylate
• SMILES: COC(=O)c1ccc(C2=NOC(C)(c3cc(C)nn3C)C2)c2ccccc12.Cc1cc(C2(C)CC(c3ccc(Br)c4ccccc34)=NO2)n(C)n1
• InChI: InChI=1S/C21H21N3O3.C19H18BrN3O/c1-13-11-19(24(3)22-13)21(2)12-18(23-27-21)16-9-10-17(20(25)26-4)15-8-6-5-7-14(15)16;1-12-10-18(23(3)21-12)19(2)11-17(22-24-19)15-8-9-16(20)14-7-5-4-6-13(14)15/h5-11H,12H2,1-4H3;4-10H,11H2,1-3H3
• InChIKey: YSRUPQZHNVQNNW-UHFFFAOYSA-N
• XLogP: 8.39
• TPSA: 105.12 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.69
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromonaphthalen-1-yl)-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]naphthalene-1-carboxylate?

The IUPAC name of 3-(4-bromonaphthalen-1-yl)-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]naphthalene-1-carboxylate (CID 162004874) is 3-(4-bromonaphthalen-1-yl)-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]naphthalene-1-carboxylate.

What is the SMILES notation for 3-(4-bromonaphthalen-1-yl)-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]naphthalene-1-carboxylate?

The canonical SMILES for 3-(4-bromonaphthalen-1-yl)-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]naphthalene-1-carboxylate is COC(=O)c1ccc(C2=NOC(C)(c3cc(C)nn3C)C2)c2ccccc12.Cc1cc(C2(C)CC(c3ccc(Br)c4ccccc34)=NO2)n(C)n1.

What is the InChIKey of 3-(4-bromonaphthalen-1-yl)-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]naphthalene-1-carboxylate?

The InChIKey is YSRUPQZHNVQNNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3.C19H18BrN3O/c1-13-11-19(24(3)22-13)21(2)12-18(23-27-21)16-9-10-17(20(25)26-4)15-8-6-5-7-14(15)16;1-12-10-18(23(3)21-12)19(2)11-17(22-24-19)15-8-9-16(20)14-7-5-4-6-13(14)15/h5-11H,12H2,1-4H3;4-10H,11H2,1-3H3.

What are the key properties of 3-(4-bromonaphthalen-1-yl)-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]naphthalene-1-carboxylate?

3-(4-bromonaphthalen-1-yl)-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]naphthalene-1-carboxylate has a molecular weight of 747.69 g/mol, XLogP of 8.39, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-bromonaphthalen-1-yl)-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]naphthalene-1-carboxylate is sourced from PubChem (CID 162004874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).