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

C28H22BFN2O2 — CID 22032084

IUPAC[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]boronic acid
SMILESOB(O)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C28H22BFN2O2/c30-25-18-16-21(17-19-25)27-26(29(33)34)20-32(31-27)28(22-10-4-1-5-11-22,23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-20,33-34H
InChIKeyGEZHOKBRTCSKPZ-UHFFFAOYSA-N
MW448.31 g/mol
LogP4.21
Rot. Bonds6

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

[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]boronic acid (PubChem CID 22032084) has the molecular formula C28H22BFN2O2 and a molecular weight of 448.31 g/mol. Its IUPAC name is [3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]boronic acid.

Molecular Properties

Compound Name[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]boronic acid
PubChem CID22032084
Molecular FormulaC28H22BFN2O2
Molecular Weight448.31 g/mol
Exact Mass448.18
IUPAC Name[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]boronic acid
SMILESOB(O)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C28H22BFN2O2/c30-25-18-16-21(17-19-25)27-26(29(33)34)20-32(31-27)28(22-10-4-1-5-11-22,23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-20,33-34H
InChIKeyGEZHOKBRTCSKPZ-UHFFFAOYSA-N
XLogP4.21
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.31
LogP ≤ 54.21
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-fluorophenyl)-1-tritylpyrazol-4-yl]boronic acid?
The IUPAC name of [3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]boronic acid (CID 22032084) is [3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]boronic acid.
What is the SMILES notation for [3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]boronic acid?
The canonical SMILES for [3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]boronic acid is OB(O)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)nc1-c1ccc(F)cc1.
What is the InChIKey of [3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]boronic acid?
The InChIKey is GEZHOKBRTCSKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22BFN2O2/c30-25-18-16-21(17-19-25)27-26(29(33)34)20-32(31-27)28(22-10-4-1-5-11-22,23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-20,33-34H.
What are the key properties of [3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]boronic acid?
[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]boronic acid has a molecular weight of 448.31 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]boronic acid is sourced from PubChem (CID 22032084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).