3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(5-ethyl-1,2-oxazol-3-yl)methanone;5-ethyl-N-methoxy-N-methyl-1,2-oxazole-3-carboxamide

C22H26Br2IN7O5 — CID 164968095

About 3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(5-ethyl-1,2-oxazol-3-yl)methanone;5-ethyl-N-methoxy-N-methyl-1,2-oxazole-3-carboxamide

3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(5-ethyl-1,2-oxazol-3-yl)methanone;5-ethyl-N-methoxy-N-methyl-1,2-oxazole-3-carboxamide (PubChem CID 164968095) has the molecular formula C22H26Br2IN7O5 and a molecular weight of 755.21 g/mol. Its IUPAC name is 3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(5-ethyl-1,2-oxazol-3-yl)methanone;5-ethyl-N-methoxy-N-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: 3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(5-ethyl-1,2-oxazol-3-yl)methanone;5-ethyl-N-methoxy-N-methyl-1,2-oxazole-3-carboxamide
• PubChem CID: 164968095
• Molecular Formula: C22H26Br2IN7O5
• Molecular Weight: 755.21 g/mol
• Exact Mass: 752.94
• IUPAC Name: 3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(5-ethyl-1,2-oxazol-3-yl)methanone;5-ethyl-N-methoxy-N-methyl-1,2-oxazole-3-carboxamide
• SMILES: CCc1cc(C(=O)N(C)OC)no1.CCc1cc(C(=O)c2cn(C)nc2Br)no1.Cn1cc(I)c(Br)n1
• InChI: InChI=1S/C10H10BrN3O2.C8H12N2O3.C4H4BrIN2/c1-3-6-4-8(13-16-6)9(15)7-5-14(2)12-10(7)11;1-4-6-5-7(9-13-6)8(11)10(2)12-3;1-8-2-3(6)4(5)7-8/h4-5H,3H2,1-2H3;5H,4H2,1-3H3;2H,1H3
• InChIKey: CTBCBXKZTNMSCC-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 134.31 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.21
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(5-ethyl-1,2-oxazol-3-yl)methanone;5-ethyl-N-methoxy-N-methyl-1,2-oxazole-3-carboxamide?

The IUPAC name of 3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(5-ethyl-1,2-oxazol-3-yl)methanone;5-ethyl-N-methoxy-N-methyl-1,2-oxazole-3-carboxamide (CID 164968095) is 3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(5-ethyl-1,2-oxazol-3-yl)methanone;5-ethyl-N-methoxy-N-methyl-1,2-oxazole-3-carboxamide.

What is the SMILES notation for 3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(5-ethyl-1,2-oxazol-3-yl)methanone;5-ethyl-N-methoxy-N-methyl-1,2-oxazole-3-carboxamide?

The canonical SMILES for 3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(5-ethyl-1,2-oxazol-3-yl)methanone;5-ethyl-N-methoxy-N-methyl-1,2-oxazole-3-carboxamide is CCc1cc(C(=O)N(C)OC)no1.CCc1cc(C(=O)c2cn(C)nc2Br)no1.Cn1cc(I)c(Br)n1.

What is the InChIKey of 3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(5-ethyl-1,2-oxazol-3-yl)methanone;5-ethyl-N-methoxy-N-methyl-1,2-oxazole-3-carboxamide?

The InChIKey is CTBCBXKZTNMSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrN3O2.C8H12N2O3.C4H4BrIN2/c1-3-6-4-8(13-16-6)9(15)7-5-14(2)12-10(7)11;1-4-6-5-7(9-13-6)8(11)10(2)12-3;1-8-2-3(6)4(5)7-8/h4-5H,3H2,1-2H3;5H,4H2,1-3H3;2H,1H3.

What are the key properties of 3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(5-ethyl-1,2-oxazol-3-yl)methanone;5-ethyl-N-methoxy-N-methyl-1,2-oxazole-3-carboxamide?

3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(5-ethyl-1,2-oxazol-3-yl)methanone;5-ethyl-N-methoxy-N-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 755.21 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(5-ethyl-1,2-oxazol-3-yl)methanone;5-ethyl-N-methoxy-N-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 164968095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).