4-bromo-1-tritylpyrazole;4-(2-methylphenyl)-1-tritylpyrazole;[2-(trifluoromethyl)phenyl]boronic acid

C58H47BBrF3N4O2 — CID 161247728

IUPAC4-bromo-1-tritylpyrazole;4-(2-methylphenyl)-1-tritylpyrazole;[2-(trifluoromethyl)phenyl]boronic acid
SMILESBrc1cnn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c1.Cc1ccccc1-c1cnn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c1.OB(O)c1ccccc1C(F)(F)F
InChIInChI=1S/C29H24N2.C22H17BrN2.C7H6BF3O2/c1-23-13-11-12-20-28(23)24-21-30-31(22-24)29(25-14-5-2-6-15-25,26-16-7-3-8-17-26)27-18-9-4-10-19-27;23-21-16-24-25(17-21)22(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20;9-7(10,11)5-3-1-2-4-6(5)8(12)13/h2-22H,1H3;1-17H;1-4,12-13H
InChIKeyVAVWWAVHNQJQFK-UHFFFAOYSA-N
MW979.75 g/mol
LogP12.57
Rot. Bonds10

About 4-bromo-1-tritylpyrazole;4-(2-methylphenyl)-1-tritylpyrazole;[2-(trifluoromethyl)phenyl]boronic acid

4-bromo-1-tritylpyrazole;4-(2-methylphenyl)-1-tritylpyrazole;[2-(trifluoromethyl)phenyl]boronic acid (PubChem CID 161247728) has the molecular formula C58H47BBrF3N4O2 and a molecular weight of 979.75 g/mol. Its IUPAC name is 4-bromo-1-tritylpyrazole;4-(2-methylphenyl)-1-tritylpyrazole;[2-(trifluoromethyl)phenyl]boronic acid.

Molecular Properties

Compound Name4-bromo-1-tritylpyrazole;4-(2-methylphenyl)-1-tritylpyrazole;[2-(trifluoromethyl)phenyl]boronic acid
PubChem CID161247728
Molecular FormulaC58H47BBrF3N4O2
Molecular Weight979.75 g/mol
Exact Mass978.29
IUPAC Name4-bromo-1-tritylpyrazole;4-(2-methylphenyl)-1-tritylpyrazole;[2-(trifluoromethyl)phenyl]boronic acid
SMILESBrc1cnn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c1.Cc1ccccc1-c1cnn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c1.OB(O)c1ccccc1C(F)(F)F
InChIInChI=1S/C29H24N2.C22H17BrN2.C7H6BF3O2/c1-23-13-11-12-20-28(23)24-21-30-31(22-24)29(25-14-5-2-6-15-25,26-16-7-3-8-17-26)27-18-9-4-10-19-27;23-21-16-24-25(17-21)22(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20;9-7(10,11)5-3-1-2-4-6(5)8(12)13/h2-22H,1H3;1-17H;1-4,12-13H
InChIKeyVAVWWAVHNQJQFK-UHFFFAOYSA-N
XLogP12.57
TPSA76.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500979.75
LogP ≤ 512.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-bromo-1-tritylpyrazole;4-(2-methylphenyl)-1-tritylpyrazole;[2-(trifluoromethyl)phenyl]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-(2,4-Difluorophenyl)-1-tritylpyrazol-4-yl]boronic acid
CID 22031122
[3-[4-(Trifluoromethyl)phenyl]-1-tritylpyrazol-4-yl]boronic acid
CID 22031251
[3-(3,4-Difluorophenyl)-1-tritylpyrazol-4-yl]boronic acid
CID 22031567
[3-(2,5-Difluorophenyl)-1-tritylpyrazol-4-yl]boronic acid
CID 22031578
[3-(2,6-Difluorophenyl)-1-tritylpyrazol-4-yl]boronic acid
CID 22031799
[3-(Trifluoromethyl)-1-trityl-1H-pyrazol-4-YL]boronic acid
CID 22032227
4-[2-(Trifluoromethyl)phenyl]-1-tritylpyrazole
CID 118526813
4-Bromo-3-(trifluoromethyl)-1-tritylpyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-1-tritylpyrazole
CID 158502503
4-Iodo-1-tritylpyrazole;4-phenyl-1-tritylpyrazole
CID 159318867
4-(2-methylphenyl)-1H-pyrazole;4-(2-methylphenyl)-1-tritylpyrazole
CID 161040823
1-Trityl-4-[4-(1-tritylpyrazol-4-yl)phenyl]pyrazole
CID 164578145
4-[3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-tritylpyrazole
CID 167445704

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-tritylpyrazole;4-(2-methylphenyl)-1-tritylpyrazole;[2-(trifluoromethyl)phenyl]boronic acid?
The IUPAC name of 4-bromo-1-tritylpyrazole;4-(2-methylphenyl)-1-tritylpyrazole;[2-(trifluoromethyl)phenyl]boronic acid (CID 161247728) is 4-bromo-1-tritylpyrazole;4-(2-methylphenyl)-1-tritylpyrazole;[2-(trifluoromethyl)phenyl]boronic acid.
What is the SMILES notation for 4-bromo-1-tritylpyrazole;4-(2-methylphenyl)-1-tritylpyrazole;[2-(trifluoromethyl)phenyl]boronic acid?
The canonical SMILES for 4-bromo-1-tritylpyrazole;4-(2-methylphenyl)-1-tritylpyrazole;[2-(trifluoromethyl)phenyl]boronic acid is Brc1cnn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c1.Cc1ccccc1-c1cnn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c1.OB(O)c1ccccc1C(F)(F)F.
What is the InChIKey of 4-bromo-1-tritylpyrazole;4-(2-methylphenyl)-1-tritylpyrazole;[2-(trifluoromethyl)phenyl]boronic acid?
The InChIKey is VAVWWAVHNQJQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N2.C22H17BrN2.C7H6BF3O2/c1-23-13-11-12-20-28(23)24-21-30-31(22-24)29(25-14-5-2-6-15-25,26-16-7-3-8-17-26)27-18-9-4-10-19-27;23-21-16-24-25(17-21)22(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20;9-7(10,11)5-3-1-2-4-6(5)8(12)13/h2-22H,1H3;1-17H;1-4,12-13H.
What are the key properties of 4-bromo-1-tritylpyrazole;4-(2-methylphenyl)-1-tritylpyrazole;[2-(trifluoromethyl)phenyl]boronic acid?
4-bromo-1-tritylpyrazole;4-(2-methylphenyl)-1-tritylpyrazole;[2-(trifluoromethyl)phenyl]boronic acid has a molecular weight of 979.75 g/mol, XLogP of 12.57, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-tritylpyrazole;4-(2-methylphenyl)-1-tritylpyrazole;[2-(trifluoromethyl)phenyl]boronic acid is sourced from PubChem (CID 161247728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).