[3-(2-fluorophenyl)-1-tritylpyrazol-4-yl]boronic acid

C28H22BFN2O2 — CID 22032291

IUPAC[3-(2-fluorophenyl)-1-tritylpyrazol-4-yl]boronic acid
SMILESOB(O)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)nc1-c1ccccc1F
InChIInChI=1S/C28H22BFN2O2/c30-26-19-11-10-18-24(26)27-25(29(33)34)20-32(31-27)28(21-12-4-1-5-13-21,22-14-6-2-7-15-22)23-16-8-3-9-17-23/h1-20,33-34H
InChIKeyLEQKZWFEEGCVCZ-UHFFFAOYSA-N
MW448.31 g/mol
LogP4.21
Rot. Bonds6

About [3-(2-fluorophenyl)-1-tritylpyrazol-4-yl]boronic acid

[3-(2-fluorophenyl)-1-tritylpyrazol-4-yl]boronic acid (PubChem CID 22032291) has the molecular formula C28H22BFN2O2 and a molecular weight of 448.31 g/mol. Its IUPAC name is [3-(2-fluorophenyl)-1-tritylpyrazol-4-yl]boronic acid.

Molecular Properties

Compound Name[3-(2-fluorophenyl)-1-tritylpyrazol-4-yl]boronic acid
PubChem CID22032291
Molecular FormulaC28H22BFN2O2
Molecular Weight448.31 g/mol
Exact Mass448.18
IUPAC Name[3-(2-fluorophenyl)-1-tritylpyrazol-4-yl]boronic acid
SMILESOB(O)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)nc1-c1ccccc1F
InChIInChI=1S/C28H22BFN2O2/c30-26-19-11-10-18-24(26)27-25(29(33)34)20-32(31-27)28(21-12-4-1-5-13-21,22-14-6-2-7-15-22)23-16-8-3-9-17-23/h1-20,33-34H
InChIKeyLEQKZWFEEGCVCZ-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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Related Compounds

[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]boronic acid
CID 22032084
4-bromo-3-(2,6-difluorophenyl)-1-tritylpyrazole
CID 22032496
CID 71017500
CID 71017500
4-bromo-5-methyl-1H-pyrazole;4-bromo-3-methyl-1-tritylpyrazole;(3-methyl-1-tritylpyrazol-4-yl)boronic acid
CID 162100762
[3-(4-chloro-2-fluorophenyl)-1-methylpyrazol-4-yl]boronic acid
CID 71017394
4-bromo-3-(4-chlorophenyl)-1-tritylpyrazole
CID 22031759
3-methyl-1-tritylpyrazole
CID 71182235
2-[6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-5-methylsulfanyl-1,3-thiazole
CID 22031973
2-[4-cyclopropyl-3-(2-fluorophenyl)pyrazol-1-yl]-2-methylpropanal
CID 142565779
6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-(4-methylpiperazin-1-yl)quinoline
CID 23537619
4-methyl-1-tritylpyrazole-3-carbaldehyde
CID 91588623
(1-tritylpyrazol-3-yl)methanol
CID 14239709

Frequently Asked Questions

What is the IUPAC name of [3-(2-fluorophenyl)-1-tritylpyrazol-4-yl]boronic acid?
The IUPAC name of [3-(2-fluorophenyl)-1-tritylpyrazol-4-yl]boronic acid (CID 22032291) is [3-(2-fluorophenyl)-1-tritylpyrazol-4-yl]boronic acid.
What is the SMILES notation for [3-(2-fluorophenyl)-1-tritylpyrazol-4-yl]boronic acid?
The canonical SMILES for [3-(2-fluorophenyl)-1-tritylpyrazol-4-yl]boronic acid is OB(O)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)nc1-c1ccccc1F.
What is the InChIKey of [3-(2-fluorophenyl)-1-tritylpyrazol-4-yl]boronic acid?
The InChIKey is LEQKZWFEEGCVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22BFN2O2/c30-26-19-11-10-18-24(26)27-25(29(33)34)20-32(31-27)28(21-12-4-1-5-13-21,22-14-6-2-7-15-22)23-16-8-3-9-17-23/h1-20,33-34H.
What are the key properties of [3-(2-fluorophenyl)-1-tritylpyrazol-4-yl]boronic acid?
[3-(2-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-(2-fluorophenyl)-1-tritylpyrazol-4-yl]boronic acid is sourced from PubChem (CID 22032291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).