5-[2-bromo-5-(trifluoromethyl)phenyl]-1-methylpyrazole;[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]boronic acid

C22H18BBrF6N4O2 — CID 157115335

IUPAC5-[2-bromo-5-(trifluoromethyl)phenyl]-1-methylpyrazole;[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]boronic acid
SMILESCn1nccc1-c1cc(C(F)(F)F)ccc1B(O)O.Cn1nccc1-c1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C11H10BF3N2O2.C11H8BrF3N2/c1-17-10(4-5-16-17)8-6-7(11(13,14)15)2-3-9(8)12(18)19;1-17-10(4-5-16-17)8-6-7(11(13,14)15)2-3-9(8)12/h2-6,18-19H,1H3;2-6H,1H3
InChIKeyAHIFZHSGOSFTTD-UHFFFAOYSA-N
MW575.12 g/mol
LogP4.65
Rot. Bonds3

About 5-[2-bromo-5-(trifluoromethyl)phenyl]-1-methylpyrazole;[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]boronic acid

5-[2-bromo-5-(trifluoromethyl)phenyl]-1-methylpyrazole;[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]boronic acid (PubChem CID 157115335) has the molecular formula C22H18BBrF6N4O2 and a molecular weight of 575.12 g/mol. Its IUPAC name is 5-[2-bromo-5-(trifluoromethyl)phenyl]-1-methylpyrazole;[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]boronic acid.

Molecular Properties

Compound Name5-[2-bromo-5-(trifluoromethyl)phenyl]-1-methylpyrazole;[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]boronic acid
PubChem CID157115335
Molecular FormulaC22H18BBrF6N4O2
Molecular Weight575.12 g/mol
Exact Mass574.06
IUPAC Name5-[2-bromo-5-(trifluoromethyl)phenyl]-1-methylpyrazole;[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]boronic acid
SMILESCn1nccc1-c1cc(C(F)(F)F)ccc1B(O)O.Cn1nccc1-c1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C11H10BF3N2O2.C11H8BrF3N2/c1-17-10(4-5-16-17)8-6-7(11(13,14)15)2-3-9(8)12(18)19;1-17-10(4-5-16-17)8-6-7(11(13,14)15)2-3-9(8)12/h2-6,18-19H,1H3;2-6H,1H3
InChIKeyAHIFZHSGOSFTTD-UHFFFAOYSA-N
XLogP4.65
TPSA76.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.12
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

3-(4-Bromophenyl)-4-(5-methyl-2-phenylpyrazol-3-yl)-1-phenylpyrazole
CID 76331502
5-[[2-Bromo-5-(trifluoromethyl)phenyl]methyl]-1,4-dimethylpyrazole
CID 71226382
5-(2-bromo-5-(trifluoromethyl)phenyl)-1-methyl-1H-pyrazole
CID 71259584
1-(1-benzhydrylazetidin-3-yl)-5-(2-bromo-5-(trifluoromethyl)phenyl)-1H-pyrazole
CID 86687391
2-Bromo-4-(trifluoromethyl)aniline;2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)aniline;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 157275260
5-Bromo-1,2,3,4-tetrahydronaphthalene;[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]boronic acid;1-methyl-5-[2-(5,6,7,8-tetrahydronaphthalen-1-yl)-5-(trifluoromethyl)phenyl]pyrazole;dihydrochloride
CID 159028854
1-Bromo-2-iodo-4-(trifluoromethyl)benzene;5-[2-bromo-5-(trifluoromethyl)phenyl]-1-methylpyrazole;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 161118702
3-(3-Bromophenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole
CID 168965430
N-[3-[3-(2-bromo-5-methylphenyl)pyrazol-1-yl]propyl]-4,4-difluorocyclohexan-1-amine
CID 176410739
1-[4-Bromo-3-(trifluoromethyl)phenyl]-3-(2-methylpyrazol-3-yl)propan-1-amine
CID 103031000
1-[2-Bromo-5-(trifluoromethyl)phenyl]-3-(2-methylpyrazol-3-yl)propan-1-amine
CID 103031089
[4-Bromo-3-(trifluoromethyl)phenyl]-(1-methylpyrazol-3-yl)methanamine
CID 103135475

Frequently Asked Questions

What is the IUPAC name of 5-[2-bromo-5-(trifluoromethyl)phenyl]-1-methylpyrazole;[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]boronic acid?
The IUPAC name of 5-[2-bromo-5-(trifluoromethyl)phenyl]-1-methylpyrazole;[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]boronic acid (CID 157115335) is 5-[2-bromo-5-(trifluoromethyl)phenyl]-1-methylpyrazole;[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]boronic acid.
What is the SMILES notation for 5-[2-bromo-5-(trifluoromethyl)phenyl]-1-methylpyrazole;[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]boronic acid?
The canonical SMILES for 5-[2-bromo-5-(trifluoromethyl)phenyl]-1-methylpyrazole;[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]boronic acid is Cn1nccc1-c1cc(C(F)(F)F)ccc1B(O)O.Cn1nccc1-c1cc(C(F)(F)F)ccc1Br.
What is the InChIKey of 5-[2-bromo-5-(trifluoromethyl)phenyl]-1-methylpyrazole;[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]boronic acid?
The InChIKey is AHIFZHSGOSFTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BF3N2O2.C11H8BrF3N2/c1-17-10(4-5-16-17)8-6-7(11(13,14)15)2-3-9(8)12(18)19;1-17-10(4-5-16-17)8-6-7(11(13,14)15)2-3-9(8)12/h2-6,18-19H,1H3;2-6H,1H3.
What are the key properties of 5-[2-bromo-5-(trifluoromethyl)phenyl]-1-methylpyrazole;[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]boronic acid?
5-[2-bromo-5-(trifluoromethyl)phenyl]-1-methylpyrazole;[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]boronic acid has a molecular weight of 575.12 g/mol, XLogP of 4.65, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-bromo-5-(trifluoromethyl)phenyl]-1-methylpyrazole;[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]boronic acid is sourced from PubChem (CID 157115335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).