[1-methyl-7-(trifluoromethyl)indazol-5-yl]boronic acid

C9H8BF3N2O2 — CID 168719846

IUPAC[1-methyl-7-(trifluoromethyl)indazol-5-yl]boronic acid
SMILESCn1ncc2cc(B(O)O)cc(C(F)(F)F)c21
InChIInChI=1S/C9H8BF3N2O2/c1-15-8-5(4-14-15)2-6(10(16)17)3-7(8)9(11,12)13/h2-4,16-17H,1H3
InChIKeyXMOSXFITQCKLTK-UHFFFAOYSA-N
MW243.98 g/mol
LogP0.27
Rot. Bonds1

About [1-methyl-7-(trifluoromethyl)indazol-5-yl]boronic acid

[1-methyl-7-(trifluoromethyl)indazol-5-yl]boronic acid (PubChem CID 168719846) has the molecular formula C9H8BF3N2O2 and a molecular weight of 243.98 g/mol. Its IUPAC name is [1-methyl-7-(trifluoromethyl)indazol-5-yl]boronic acid.

Molecular Properties

Compound Name[1-methyl-7-(trifluoromethyl)indazol-5-yl]boronic acid
PubChem CID168719846
Molecular FormulaC9H8BF3N2O2
Molecular Weight243.98 g/mol
Exact Mass244.06
IUPAC Name[1-methyl-7-(trifluoromethyl)indazol-5-yl]boronic acid
SMILESCn1ncc2cc(B(O)O)cc(C(F)(F)F)c21
InChIInChI=1S/C9H8BF3N2O2/c1-15-8-5(4-14-15)2-6(10(16)17)3-7(8)9(11,12)13/h2-4,16-17H,1H3
InChIKeyXMOSXFITQCKLTK-UHFFFAOYSA-N
XLogP0.27
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.98
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-tert-butyl-5-methoxy-1-methylindazole
CID 167409775
1,5-dimethyl-6-(trifluoromethyl)indazole
CID 147922092
1,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridine
CID 44822581
4-bromo-1-methyl-7-(trifluoromethyl)indazole
CID 175615684
5-cyclopropyl-1-methyl-4-(trifluoromethyl)pyrazole
CID 150394513
7-chloro-1-methylindazole-5-carboxylic acid
CID 83885208
(3,5-ditert-butyl-4-fluorophenyl)boronic acid
CID 70872894
6-ethyl-1-methyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridine
CID 29091132
5-chloro-1,7-dimethylindazole
CID 121266447
4-[1-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]phenol
CID 135636232
2-methyl-3-oxo-5-(trifluoromethyl)pyridazine-4-carboxylic acid
CID 117127664
(5-chloro-1-methylindazol-7-yl)methanol
CID 90418573

Frequently Asked Questions

What is the IUPAC name of [1-methyl-7-(trifluoromethyl)indazol-5-yl]boronic acid?
The IUPAC name of [1-methyl-7-(trifluoromethyl)indazol-5-yl]boronic acid (CID 168719846) is [1-methyl-7-(trifluoromethyl)indazol-5-yl]boronic acid.
What is the SMILES notation for [1-methyl-7-(trifluoromethyl)indazol-5-yl]boronic acid?
The canonical SMILES for [1-methyl-7-(trifluoromethyl)indazol-5-yl]boronic acid is Cn1ncc2cc(B(O)O)cc(C(F)(F)F)c21.
What is the InChIKey of [1-methyl-7-(trifluoromethyl)indazol-5-yl]boronic acid?
The InChIKey is XMOSXFITQCKLTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BF3N2O2/c1-15-8-5(4-14-15)2-6(10(16)17)3-7(8)9(11,12)13/h2-4,16-17H,1H3.
What are the key properties of [1-methyl-7-(trifluoromethyl)indazol-5-yl]boronic acid?
[1-methyl-7-(trifluoromethyl)indazol-5-yl]boronic acid has a molecular weight of 243.98 g/mol, XLogP of 0.27, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-7-(trifluoromethyl)indazol-5-yl]boronic acid is sourced from PubChem (CID 168719846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).