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

C29H22BF3N2O2 — CID 22031251

IUPAC[3-[4-(trifluoromethyl)phenyl]-1-tritylpyrazol-4-yl]boronic acid
SMILESOB(O)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)nc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C29H22BF3N2O2/c31-29(32,33)25-18-16-21(17-19-25)27-26(30(36)37)20-35(34-27)28(22-10-4-1-5-11-22,23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-20,36-37H
InChIKeyWICVLMJHGITYIM-UHFFFAOYSA-N
MW498.31 g/mol
LogP5.09
Rot. Bonds6

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

[3-[4-(trifluoromethyl)phenyl]-1-tritylpyrazol-4-yl]boronic acid (PubChem CID 22031251) has the molecular formula C29H22BF3N2O2 and a molecular weight of 498.31 g/mol. Its IUPAC name is [3-[4-(trifluoromethyl)phenyl]-1-tritylpyrazol-4-yl]boronic acid.

Molecular Properties

Compound Name[3-[4-(trifluoromethyl)phenyl]-1-tritylpyrazol-4-yl]boronic acid
PubChem CID22031251
Molecular FormulaC29H22BF3N2O2
Molecular Weight498.31 g/mol
Exact Mass498.17
IUPAC Name[3-[4-(trifluoromethyl)phenyl]-1-tritylpyrazol-4-yl]boronic acid
SMILESOB(O)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)nc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C29H22BF3N2O2/c31-29(32,33)25-18-16-21(17-19-25)27-26(30(36)37)20-35(34-27)28(22-10-4-1-5-11-22,23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-20,36-37H
InChIKeyWICVLMJHGITYIM-UHFFFAOYSA-N
XLogP5.09
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.31
LogP ≤ 55.09
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-[4-(trifluoromethyl)phenyl]-1-tritylpyrazol-4-yl]boronic acid?
The IUPAC name of [3-[4-(trifluoromethyl)phenyl]-1-tritylpyrazol-4-yl]boronic acid (CID 22031251) is [3-[4-(trifluoromethyl)phenyl]-1-tritylpyrazol-4-yl]boronic acid.
What is the SMILES notation for [3-[4-(trifluoromethyl)phenyl]-1-tritylpyrazol-4-yl]boronic acid?
The canonical SMILES for [3-[4-(trifluoromethyl)phenyl]-1-tritylpyrazol-4-yl]boronic acid is OB(O)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)nc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [3-[4-(trifluoromethyl)phenyl]-1-tritylpyrazol-4-yl]boronic acid?
The InChIKey is WICVLMJHGITYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22BF3N2O2/c31-29(32,33)25-18-16-21(17-19-25)27-26(30(36)37)20-35(34-27)28(22-10-4-1-5-11-22,23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-20,36-37H.
What are the key properties of [3-[4-(trifluoromethyl)phenyl]-1-tritylpyrazol-4-yl]boronic acid?
[3-[4-(trifluoromethyl)phenyl]-1-tritylpyrazol-4-yl]boronic acid has a molecular weight of 498.31 g/mol, XLogP of 5.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(trifluoromethyl)phenyl]-1-tritylpyrazol-4-yl]boronic acid is sourced from PubChem (CID 22031251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).