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

C22H25Br2F4IN8O2 — CID 165086652

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

3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]methanol;1-(2,2-difluoroethyl)-3-methylpyrazole-4-carbaldehyde (PubChem CID 165086652) has the molecular formula C22H25Br2F4IN8O2 and a molecular weight of 796.20 g/mol. Its IUPAC name is 3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]methanol;1-(2,2-difluoroethyl)-3-methylpyrazole-4-carbaldehyde.

Molecular Properties

• Compound Name: 3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]methanol;1-(2,2-difluoroethyl)-3-methylpyrazole-4-carbaldehyde
• PubChem CID: 165086652
• Molecular Formula: C22H25Br2F4IN8O2
• Molecular Weight: 796.20 g/mol
• Exact Mass: 793.94
• IUPAC Name: 3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]methanol;1-(2,2-difluoroethyl)-3-methylpyrazole-4-carbaldehyde
• SMILES: Cc1nn(CC(F)F)cc1C(O)c1cn(C)nc1Br.Cc1nn(CC(F)F)cc1C=O.Cn1cc(I)c(Br)n1
• InChI: InChI=1S/C11H13BrF2N4O.C7H8F2N2O.C4H4BrIN2/c1-6-7(4-18(15-6)5-9(13)14)10(19)8-3-17(2)16-11(8)12;1-5-6(4-12)2-11(10-5)3-7(8)9;1-8-2-3(6)4(5)7-8/h3-4,9-10,19H,5H2,1-2H3;2,4,7H,3H2,1H3;2H,1H3
• InChIKey: VZZDFTONAKDXDV-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 108.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.20
LogP ≤ 5	5.09
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)-[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]methanol;1-(2,2-difluoroethyl)-3-methylpyrazole-4-carbaldehyde?

The IUPAC name of 3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]methanol;1-(2,2-difluoroethyl)-3-methylpyrazole-4-carbaldehyde (CID 165086652) is 3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]methanol;1-(2,2-difluoroethyl)-3-methylpyrazole-4-carbaldehyde.

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

The canonical SMILES for 3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]methanol;1-(2,2-difluoroethyl)-3-methylpyrazole-4-carbaldehyde is Cc1nn(CC(F)F)cc1C(O)c1cn(C)nc1Br.Cc1nn(CC(F)F)cc1C=O.Cn1cc(I)c(Br)n1.

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

The InChIKey is VZZDFTONAKDXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrF2N4O.C7H8F2N2O.C4H4BrIN2/c1-6-7(4-18(15-6)5-9(13)14)10(19)8-3-17(2)16-11(8)12;1-5-6(4-12)2-11(10-5)3-7(8)9;1-8-2-3(6)4(5)7-8/h3-4,9-10,19H,5H2,1-2H3;2,4,7H,3H2,1H3;2H,1H3.

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

3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]methanol;1-(2,2-difluoroethyl)-3-methylpyrazole-4-carbaldehyde has a molecular weight of 796.20 g/mol, XLogP of 5.09, 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)-[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]methanol;1-(2,2-difluoroethyl)-3-methylpyrazole-4-carbaldehyde is sourced from PubChem (CID 165086652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).