[3-(2,5-difluorophenyl)-1-tritylpyrazol-4-yl]boronic acid

C28H21BF2N2O2 — CID 22031578

IUPAC[3-(2,5-difluorophenyl)-1-tritylpyrazol-4-yl]boronic acid
SMILESOB(O)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)nc1-c1cc(F)ccc1F
InChIInChI=1S/C28H21BF2N2O2/c30-23-16-17-26(31)24(18-23)27-25(29(34)35)19-33(32-27)28(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-19,34-35H
InChIKeyNZPCLWSMQJLXHF-UHFFFAOYSA-N
MW466.30 g/mol
LogP4.35
Rot. Bonds6

About [3-(2,5-difluorophenyl)-1-tritylpyrazol-4-yl]boronic acid

[3-(2,5-difluorophenyl)-1-tritylpyrazol-4-yl]boronic acid (PubChem CID 22031578) has the molecular formula C28H21BF2N2O2 and a molecular weight of 466.30 g/mol. Its IUPAC name is [3-(2,5-difluorophenyl)-1-tritylpyrazol-4-yl]boronic acid.

Molecular Properties

Compound Name[3-(2,5-difluorophenyl)-1-tritylpyrazol-4-yl]boronic acid
PubChem CID22031578
Molecular FormulaC28H21BF2N2O2
Molecular Weight466.30 g/mol
Exact Mass466.17
IUPAC Name[3-(2,5-difluorophenyl)-1-tritylpyrazol-4-yl]boronic acid
SMILESOB(O)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)nc1-c1cc(F)ccc1F
InChIInChI=1S/C28H21BF2N2O2/c30-23-16-17-26(31)24(18-23)27-25(29(34)35)19-33(32-27)28(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-19,34-35H
InChIKeyNZPCLWSMQJLXHF-UHFFFAOYSA-N
XLogP4.35
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.30
LogP ≤ 54.35
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-(2,5-difluorophenyl)-1-tritylpyrazol-4-yl]boronic acid?
The IUPAC name of [3-(2,5-difluorophenyl)-1-tritylpyrazol-4-yl]boronic acid (CID 22031578) is [3-(2,5-difluorophenyl)-1-tritylpyrazol-4-yl]boronic acid.
What is the SMILES notation for [3-(2,5-difluorophenyl)-1-tritylpyrazol-4-yl]boronic acid?
The canonical SMILES for [3-(2,5-difluorophenyl)-1-tritylpyrazol-4-yl]boronic acid is OB(O)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)nc1-c1cc(F)ccc1F.
What is the InChIKey of [3-(2,5-difluorophenyl)-1-tritylpyrazol-4-yl]boronic acid?
The InChIKey is NZPCLWSMQJLXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21BF2N2O2/c30-23-16-17-26(31)24(18-23)27-25(29(34)35)19-33(32-27)28(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-19,34-35H.
What are the key properties of [3-(2,5-difluorophenyl)-1-tritylpyrazol-4-yl]boronic acid?
[3-(2,5-difluorophenyl)-1-tritylpyrazol-4-yl]boronic acid has a molecular weight of 466.30 g/mol, XLogP of 4.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,5-difluorophenyl)-1-tritylpyrazol-4-yl]boronic acid is sourced from PubChem (CID 22031578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).