3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-[3-(2,2-difluoroethyl)-1,2-oxazol-5-yl]methanol;3-(2,2-difluoroethyl)-1,2-oxazole-5-carbaldehyde

C20H19Br2F4IN6O4 — CID 165085935

About 3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-[3-(2,2-difluoroethyl)-1,2-oxazol-5-yl]methanol;3-(2,2-difluoroethyl)-1,2-oxazole-5-carbaldehyde

3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-[3-(2,2-difluoroethyl)-1,2-oxazol-5-yl]methanol;3-(2,2-difluoroethyl)-1,2-oxazole-5-carbaldehyde (PubChem CID 165085935) has the molecular formula C20H19Br2F4IN6O4 and a molecular weight of 770.11 g/mol. Its IUPAC name is 3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-[3-(2,2-difluoroethyl)-1,2-oxazol-5-yl]methanol;3-(2,2-difluoroethyl)-1,2-oxazole-5-carbaldehyde.

Molecular Properties

• Compound Name: 3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-[3-(2,2-difluoroethyl)-1,2-oxazol-5-yl]methanol;3-(2,2-difluoroethyl)-1,2-oxazole-5-carbaldehyde
• PubChem CID: 165085935
• Molecular Formula: C20H19Br2F4IN6O4
• Molecular Weight: 770.11 g/mol
• Exact Mass: 767.88
• IUPAC Name: 3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-[3-(2,2-difluoroethyl)-1,2-oxazol-5-yl]methanol;3-(2,2-difluoroethyl)-1,2-oxazole-5-carbaldehyde
• SMILES: Cn1cc(C(O)c2cc(CC(F)F)no2)c(Br)n1.Cn1cc(I)c(Br)n1.O=Cc1cc(CC(F)F)no1
• InChI: InChI=1S/C10H10BrF2N3O2.C6H5F2NO2.C4H4BrIN2/c1-16-4-6(10(11)14-16)9(17)7-2-5(15-18-7)3-8(12)13;7-6(8)2-4-1-5(3-10)11-9-4;1-8-2-3(6)4(5)7-8/h2,4,8-9,17H,3H2,1H3;1,3,6H,2H2;2H,1H3
• InChIKey: VXFHXDURXNDRFD-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 125.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.11
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-[3-(2,2-difluoroethyl)-1,2-oxazol-5-yl]methanol;3-(2,2-difluoroethyl)-1,2-oxazole-5-carbaldehyde?

The IUPAC name of 3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-[3-(2,2-difluoroethyl)-1,2-oxazol-5-yl]methanol;3-(2,2-difluoroethyl)-1,2-oxazole-5-carbaldehyde (CID 165085935) is 3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-[3-(2,2-difluoroethyl)-1,2-oxazol-5-yl]methanol;3-(2,2-difluoroethyl)-1,2-oxazole-5-carbaldehyde.

What is the SMILES notation for 3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-[3-(2,2-difluoroethyl)-1,2-oxazol-5-yl]methanol;3-(2,2-difluoroethyl)-1,2-oxazole-5-carbaldehyde?

The canonical SMILES for 3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-[3-(2,2-difluoroethyl)-1,2-oxazol-5-yl]methanol;3-(2,2-difluoroethyl)-1,2-oxazole-5-carbaldehyde is Cn1cc(C(O)c2cc(CC(F)F)no2)c(Br)n1.Cn1cc(I)c(Br)n1.O=Cc1cc(CC(F)F)no1.

What is the InChIKey of 3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-[3-(2,2-difluoroethyl)-1,2-oxazol-5-yl]methanol;3-(2,2-difluoroethyl)-1,2-oxazole-5-carbaldehyde?

The InChIKey is VXFHXDURXNDRFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrF2N3O2.C6H5F2NO2.C4H4BrIN2/c1-16-4-6(10(11)14-16)9(17)7-2-5(15-18-7)3-8(12)13;7-6(8)2-4-1-5(3-10)11-9-4;1-8-2-3(6)4(5)7-8/h2,4,8-9,17H,3H2,1H3;1,3,6H,2H2;2H,1H3.

What are the key properties of 3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-[3-(2,2-difluoroethyl)-1,2-oxazol-5-yl]methanol;3-(2,2-difluoroethyl)-1,2-oxazole-5-carbaldehyde?

3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-[3-(2,2-difluoroethyl)-1,2-oxazol-5-yl]methanol;3-(2,2-difluoroethyl)-1,2-oxazole-5-carbaldehyde has a molecular weight of 770.11 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-[3-(2,2-difluoroethyl)-1,2-oxazol-5-yl]methanol;3-(2,2-difluoroethyl)-1,2-oxazole-5-carbaldehyde is sourced from PubChem (CID 165085935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).