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

C20H20Br2Cl2F4N8O — CID 165001639

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

3-bromo-4-[[3-chloro-1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-[3-chloro-1-(2,2-difluoroethyl)pyrazol-4-yl]methanol (PubChem CID 165001639) has the molecular formula C20H20Br2Cl2F4N8O and a molecular weight of 695.14 g/mol. Its IUPAC name is 3-bromo-4-[[3-chloro-1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-[3-chloro-1-(2,2-difluoroethyl)pyrazol-4-yl]methanol.

Molecular Properties

• Compound Name: 3-bromo-4-[[3-chloro-1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-[3-chloro-1-(2,2-difluoroethyl)pyrazol-4-yl]methanol
• PubChem CID: 165001639
• Molecular Formula: C20H20Br2Cl2F4N8O
• Molecular Weight: 695.14 g/mol
• Exact Mass: 691.94
• IUPAC Name: 3-bromo-4-[[3-chloro-1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-[3-chloro-1-(2,2-difluoroethyl)pyrazol-4-yl]methanol
• SMILES: Cn1cc(C(O)c2cn(CC(F)F)nc2Cl)c(Br)n1.Cn1cc(Cc2cn(CC(F)F)nc2Cl)c(Br)n1
• InChI: InChI=1S/C10H10BrClF2N4O.C10H10BrClF2N4/c1-17-2-5(9(11)15-17)8(19)6-3-18(4-7(13)14)16-10(6)12;1-17-3-6(9(11)15-17)2-7-4-18(5-8(13)14)16-10(7)12/h2-3,7-8,19H,4H2,1H3;3-4,8H,2,5H2,1H3
• InChIKey: IIKCWKGBGFEKML-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 91.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.14
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-bromo-4-[[3-chloro-1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-[3-chloro-1-(2,2-difluoroethyl)pyrazol-4-yl]methanol (CID 165001639) is 3-bromo-4-[[3-chloro-1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-[3-chloro-1-(2,2-difluoroethyl)pyrazol-4-yl]methanol.

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

The canonical SMILES for 3-bromo-4-[[3-chloro-1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-[3-chloro-1-(2,2-difluoroethyl)pyrazol-4-yl]methanol is Cn1cc(C(O)c2cn(CC(F)F)nc2Cl)c(Br)n1.Cn1cc(Cc2cn(CC(F)F)nc2Cl)c(Br)n1.

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

The InChIKey is IIKCWKGBGFEKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrClF2N4O.C10H10BrClF2N4/c1-17-2-5(9(11)15-17)8(19)6-3-18(4-7(13)14)16-10(6)12;1-17-3-6(9(11)15-17)2-7-4-18(5-8(13)14)16-10(7)12/h2-3,7-8,19H,4H2,1H3;3-4,8H,2,5H2,1H3.

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

3-bromo-4-[[3-chloro-1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-[3-chloro-1-(2,2-difluoroethyl)pyrazol-4-yl]methanol has a molecular weight of 695.14 g/mol, XLogP of 5.27, 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-chloro-1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-[3-chloro-1-(2,2-difluoroethyl)pyrazol-4-yl]methanol is sourced from PubChem (CID 165001639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).