3-bromo-4-[[3-(2,2-difluoroethyl)-1-methylpyrazol-5-yl]methyl]-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-[3-(2,2-difluoroethyl)-1-methylpyrazol-5-yl]methanol

C22H26Br2F4N8O — CID 165003879

About 3-bromo-4-[[3-(2,2-difluoroethyl)-1-methylpyrazol-5-yl]methyl]-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-[3-(2,2-difluoroethyl)-1-methylpyrazol-5-yl]methanol

3-bromo-4-[[3-(2,2-difluoroethyl)-1-methylpyrazol-5-yl]methyl]-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-[3-(2,2-difluoroethyl)-1-methylpyrazol-5-yl]methanol (PubChem CID 165003879) has the molecular formula C22H26Br2F4N8O and a molecular weight of 654.31 g/mol. Its IUPAC name is 3-bromo-4-[[3-(2,2-difluoroethyl)-1-methylpyrazol-5-yl]methyl]-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-[3-(2,2-difluoroethyl)-1-methylpyrazol-5-yl]methanol.

Molecular Properties

• Compound Name: 3-bromo-4-[[3-(2,2-difluoroethyl)-1-methylpyrazol-5-yl]methyl]-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-[3-(2,2-difluoroethyl)-1-methylpyrazol-5-yl]methanol
• PubChem CID: 165003879
• Molecular Formula: C22H26Br2F4N8O
• Molecular Weight: 654.31 g/mol
• Exact Mass: 652.05
• IUPAC Name: 3-bromo-4-[[3-(2,2-difluoroethyl)-1-methylpyrazol-5-yl]methyl]-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-[3-(2,2-difluoroethyl)-1-methylpyrazol-5-yl]methanol
• SMILES: Cn1cc(C(O)c2cc(CC(F)F)nn2C)c(Br)n1.Cn1cc(Cc2cc(CC(F)F)nn2C)c(Br)n1
• InChI: InChI=1S/C11H13BrF2N4O.C11H13BrF2N4/c1-17-5-7(11(12)16-17)10(19)8-3-6(4-9(13)14)15-18(8)2;1-17-6-7(11(12)16-17)3-9-4-8(5-10(13)14)15-18(9)2/h3,5,9-10,19H,4H2,1-2H3;4,6,10H,3,5H2,1-2H3
• InChIKey: IRBBBZKAGDXNLX-UHFFFAOYSA-N
• XLogP: 4.12
• 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	4.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-bromo-4-[[3-(2,2-difluoroethyl)-1-methylpyrazol-5-yl]methyl]-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-[3-(2,2-difluoroethyl)-1-methylpyrazol-5-yl]methanol (CID 165003879) is 3-bromo-4-[[3-(2,2-difluoroethyl)-1-methylpyrazol-5-yl]methyl]-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-[3-(2,2-difluoroethyl)-1-methylpyrazol-5-yl]methanol.

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

The canonical SMILES for 3-bromo-4-[[3-(2,2-difluoroethyl)-1-methylpyrazol-5-yl]methyl]-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-[3-(2,2-difluoroethyl)-1-methylpyrazol-5-yl]methanol is Cn1cc(C(O)c2cc(CC(F)F)nn2C)c(Br)n1.Cn1cc(Cc2cc(CC(F)F)nn2C)c(Br)n1.

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

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

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

3-bromo-4-[[3-(2,2-difluoroethyl)-1-methylpyrazol-5-yl]methyl]-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-[3-(2,2-difluoroethyl)-1-methylpyrazol-5-yl]methanol has a molecular weight of 654.31 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-4-[[3-(2,2-difluoroethyl)-1-methylpyrazol-5-yl]methyl]-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-[3-(2,2-difluoroethyl)-1-methylpyrazol-5-yl]methanol is sourced from PubChem (CID 165003879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).