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

C22H26Br2F4N8O — CID 164976231

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

3-bromo-4-[[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]methyl]-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]methanol (PubChem CID 164976231) has the molecular formula C22H26Br2F4N8O and a molecular weight of 654.31 g/mol. Its IUPAC name is 3-bromo-4-[[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]methyl]-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]methanol.

Molecular Properties

• Compound Name: 3-bromo-4-[[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]methyl]-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]methanol
• PubChem CID: 164976231
• Molecular Formula: C22H26Br2F4N8O
• Molecular Weight: 654.31 g/mol
• Exact Mass: 652.05
• IUPAC Name: 3-bromo-4-[[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]methyl]-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]methanol
• SMILES: Cc1nn(CC(F)F)cc1C(O)c1cn(C)nc1Br.Cc1nn(CC(F)F)cc1Cc1cn(C)nc1Br
• InChI: InChI=1S/C11H13BrF2N4O.C11H13BrF2N4/c1-6-7(4-18(15-6)5-9(13)14)10(19)8-3-17(2)16-11(8)12;1-7-8(5-18(15-7)6-10(13)14)3-9-4-17(2)16-11(9)12/h3-4,9-10,19H,5H2,1-2H3;4-5,10H,3,6H2,1-2H3
• InChIKey: DUYNWPOCSZCWEA-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 91.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	654.31
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-bromo-4-[[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]methyl]-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]methanol (CID 164976231) is 3-bromo-4-[[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]methyl]-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]methanol.

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

The canonical SMILES for 3-bromo-4-[[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]methyl]-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]methanol is Cc1nn(CC(F)F)cc1C(O)c1cn(C)nc1Br.Cc1nn(CC(F)F)cc1Cc1cn(C)nc1Br.

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

The InChIKey is DUYNWPOCSZCWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrF2N4O.C11H13BrF2N4/c1-6-7(4-18(15-6)5-9(13)14)10(19)8-3-17(2)16-11(8)12;1-7-8(5-18(15-7)6-10(13)14)3-9-4-17(2)16-11(9)12/h3-4,9-10,19H,5H2,1-2H3;4-5,10H,3,6H2,1-2H3.

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

3-bromo-4-[[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]methyl]-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]methanol has a molecular weight of 654.31 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-4-[[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]methyl]-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]methanol is sourced from PubChem (CID 164976231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).