4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-1-tritylpyrazole

C29H28BF3N2O2 — CID 71146998

IUPAC4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-1-tritylpyrazole
SMILESCC1(C)OB(c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)nc2C(F)(F)F)OC1(C)C
InChIInChI=1S/C29H28BF3N2O2/c1-26(2)27(3,4)37-30(36-26)24-20-35(34-25(24)29(31,32)33)28(21-14-8-5-9-15-21,22-16-10-6-11-17-22)23-18-12-7-13-19-23/h5-20H,1-4H3
InChIKeyOYGIXDZRMBMPCD-UHFFFAOYSA-N
MW504.36 g/mol
LogP6.04
Rot. Bonds5

About 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-1-tritylpyrazole

4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-1-tritylpyrazole (PubChem CID 71146998) has the molecular formula C29H28BF3N2O2 and a molecular weight of 504.36 g/mol. Its IUPAC name is 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-1-tritylpyrazole.

Molecular Properties

Compound Name4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-1-tritylpyrazole
PubChem CID71146998
Molecular FormulaC29H28BF3N2O2
Molecular Weight504.36 g/mol
Exact Mass504.22
IUPAC Name4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-1-tritylpyrazole
SMILESCC1(C)OB(c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)nc2C(F)(F)F)OC1(C)C
InChIInChI=1S/C29H28BF3N2O2/c1-26(2)27(3,4)37-30(36-26)24-20-35(34-25(24)29(31,32)33)28(21-14-8-5-9-15-21,22-16-10-6-11-17-22)23-18-12-7-13-19-23/h5-20H,1-4H3
InChIKeyOYGIXDZRMBMPCD-UHFFFAOYSA-N
XLogP6.04
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.36
LogP ≤ 56.04
H-Bond Donors ≤ 50
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 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-1-tritylpyrazole?
The IUPAC name of 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-1-tritylpyrazole (CID 71146998) is 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-1-tritylpyrazole.
What is the SMILES notation for 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-1-tritylpyrazole?
The canonical SMILES for 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-1-tritylpyrazole is CC1(C)OB(c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)nc2C(F)(F)F)OC1(C)C.
What is the InChIKey of 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-1-tritylpyrazole?
The InChIKey is OYGIXDZRMBMPCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28BF3N2O2/c1-26(2)27(3,4)37-30(36-26)24-20-35(34-25(24)29(31,32)33)28(21-14-8-5-9-15-21,22-16-10-6-11-17-22)23-18-12-7-13-19-23/h5-20H,1-4H3.
What are the key properties of 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-1-tritylpyrazole?
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-1-tritylpyrazole has a molecular weight of 504.36 g/mol, XLogP of 6.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-1-tritylpyrazole is sourced from PubChem (CID 71146998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).