ethyl 5-[(3-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1,2-oxazole-3-carboxylate;ethyl 5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carboxylate

C22H24Br2N6O7 — CID 165108835

About ethyl 5-[(3-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1,2-oxazole-3-carboxylate;ethyl 5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carboxylate

ethyl 5-[(3-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1,2-oxazole-3-carboxylate;ethyl 5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carboxylate (PubChem CID 165108835) has the molecular formula C22H24Br2N6O7 and a molecular weight of 644.28 g/mol. Its IUPAC name is ethyl 5-[(3-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1,2-oxazole-3-carboxylate;ethyl 5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[(3-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1,2-oxazole-3-carboxylate;ethyl 5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carboxylate
• PubChem CID: 165108835
• Molecular Formula: C22H24Br2N6O7
• Molecular Weight: 644.28 g/mol
• Exact Mass: 642.01
• IUPAC Name: ethyl 5-[(3-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1,2-oxazole-3-carboxylate;ethyl 5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carboxylate
• SMILES: CCOC(=O)c1cc(C(O)c2cn(C)nc2Br)on1.CCOC(=O)c1cc(Cc2cn(C)nc2Br)on1
• InChI: InChI=1S/C11H12BrN3O4.C11H12BrN3O3/c1-3-18-11(17)7-4-8(19-14-7)9(16)6-5-15(2)13-10(6)12;1-3-17-11(16)9-5-8(18-14-9)4-7-6-15(2)13-10(7)12/h4-5,9,16H,3H2,1-2H3;5-6H,3-4H2,1-2H3
• InChIKey: ZPLAIVMHHGLFKW-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 160.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.28
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(3-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1,2-oxazole-3-carboxylate;ethyl 5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carboxylate?

The IUPAC name of ethyl 5-[(3-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1,2-oxazole-3-carboxylate;ethyl 5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carboxylate (CID 165108835) is ethyl 5-[(3-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1,2-oxazole-3-carboxylate;ethyl 5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carboxylate.

What is the SMILES notation for ethyl 5-[(3-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1,2-oxazole-3-carboxylate;ethyl 5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carboxylate?

The canonical SMILES for ethyl 5-[(3-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1,2-oxazole-3-carboxylate;ethyl 5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carboxylate is CCOC(=O)c1cc(C(O)c2cn(C)nc2Br)on1.CCOC(=O)c1cc(Cc2cn(C)nc2Br)on1.

What is the InChIKey of ethyl 5-[(3-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1,2-oxazole-3-carboxylate;ethyl 5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carboxylate?

The InChIKey is ZPLAIVMHHGLFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O4.C11H12BrN3O3/c1-3-18-11(17)7-4-8(19-14-7)9(16)6-5-15(2)13-10(6)12;1-3-17-11(16)9-5-8(18-14-9)4-7-6-15(2)13-10(7)12/h4-5,9,16H,3H2,1-2H3;5-6H,3-4H2,1-2H3.

What are the key properties of ethyl 5-[(3-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1,2-oxazole-3-carboxylate;ethyl 5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carboxylate?

ethyl 5-[(3-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1,2-oxazole-3-carboxylate;ethyl 5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carboxylate has a molecular weight of 644.28 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[(3-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1,2-oxazole-3-carboxylate;ethyl 5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 165108835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).