[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]boronic acid

C23H18BF3N2O2 — CID 22032227

IUPAC[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]boronic acid
SMILESOB(O)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C23H18BF3N2O2/c25-23(26,27)21-20(24(30)31)16-29(28-21)22(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-16,30-31H
InChIKeyFDFWSXBWKPQRMJ-UHFFFAOYSA-N
MW422.22 g/mol
LogP3.42
Rot. Bonds5

About [3-(trifluoromethyl)-1-tritylpyrazol-4-yl]boronic acid

[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]boronic acid (PubChem CID 22032227) has the molecular formula C23H18BF3N2O2 and a molecular weight of 422.22 g/mol. Its IUPAC name is [3-(trifluoromethyl)-1-tritylpyrazol-4-yl]boronic acid.

Molecular Properties

Compound Name[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]boronic acid
PubChem CID22032227
Molecular FormulaC23H18BF3N2O2
Molecular Weight422.22 g/mol
Exact Mass422.14
IUPAC Name[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]boronic acid
SMILESOB(O)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C23H18BF3N2O2/c25-23(26,27)21-20(24(30)31)16-29(28-21)22(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-16,30-31H
InChIKeyFDFWSXBWKPQRMJ-UHFFFAOYSA-N
XLogP3.42
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.22
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)-1-tritylpyrazol-4-yl]boronic acid?
The IUPAC name of [3-(trifluoromethyl)-1-tritylpyrazol-4-yl]boronic acid (CID 22032227) is [3-(trifluoromethyl)-1-tritylpyrazol-4-yl]boronic acid.
What is the SMILES notation for [3-(trifluoromethyl)-1-tritylpyrazol-4-yl]boronic acid?
The canonical SMILES for [3-(trifluoromethyl)-1-tritylpyrazol-4-yl]boronic acid is OB(O)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)nc1C(F)(F)F.
What is the InChIKey of [3-(trifluoromethyl)-1-tritylpyrazol-4-yl]boronic acid?
The InChIKey is FDFWSXBWKPQRMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BF3N2O2/c25-23(26,27)21-20(24(30)31)16-29(28-21)22(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-16,30-31H.
What are the key properties of [3-(trifluoromethyl)-1-tritylpyrazol-4-yl]boronic acid?
[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]boronic acid has a molecular weight of 422.22 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)-1-tritylpyrazol-4-yl]boronic acid is sourced from PubChem (CID 22032227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).