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

C52H44BBrF6N4O2 — CID 158502503

IUPAC4-bromo-3-(trifluoromethyl)-1-tritylpyrazole;4-(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.FC(F)(F)c1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1Br
InChIInChI=1S/C29H28BF3N2O2.C23H16BrF3N2/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;24-20-16-29(28-21(20)23(25,26)27)22(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h5-20H,1-4H3;1-16H
InChIKeyHKBITSJTGCVRFG-UHFFFAOYSA-N
MW961.65 g/mol
LogP12.55
Rot. Bonds9

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

4-bromo-3-(trifluoromethyl)-1-tritylpyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-1-tritylpyrazole (PubChem CID 158502503) has the molecular formula C52H44BBrF6N4O2 and a molecular weight of 961.65 g/mol. Its IUPAC name is 4-bromo-3-(trifluoromethyl)-1-tritylpyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-1-tritylpyrazole.

Molecular Properties

Compound Name4-bromo-3-(trifluoromethyl)-1-tritylpyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-1-tritylpyrazole
PubChem CID158502503
Molecular FormulaC52H44BBrF6N4O2
Molecular Weight961.65 g/mol
Exact Mass960.26
IUPAC Name4-bromo-3-(trifluoromethyl)-1-tritylpyrazole;4-(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.FC(F)(F)c1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1Br
InChIInChI=1S/C29H28BF3N2O2.C23H16BrF3N2/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;24-20-16-29(28-21(20)23(25,26)27)22(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h5-20H,1-4H3;1-16H
InChIKeyHKBITSJTGCVRFG-UHFFFAOYSA-N
XLogP12.55
TPSA54.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500961.65
LogP ≤ 512.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-1-trityl-1H-pyrazole
CID 71146998
4-Bromo-2-[[3-(trifluoromethyl)phenyl]methyl]indazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]indazole
CID 87302327
4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-1-(2,2,2-triphenylethyl)pyrazole
CID 150437447
4-Bromo-1-tritylpyrazole;4-(2-methylphenyl)-1-tritylpyrazole;[2-(trifluoromethyl)phenyl]boronic acid
CID 161247728
3-Methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-trityl-1H-pyrazole
CID 66905574
1-Benzyl-4-bromo-3-methylpyrazole;1-benzyl-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 160019008
4-Bromo-1-methyl-3-phenylpyrazole;1-methyl-3-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 160266379
1-Benzyl-4-bromo-3-methylpyrazole;1-benzyl-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 161179045
3-Benzylimino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-1-amine;1-benzyl-4-(4-propylphenyl)pyrazole;2-[4-(1-benzylpyrazol-4-yl)phenyl]ethanamine;1-bromo-4-propylbenzene;hydrochloride
CID 161604041
4-bromo-5-methyl-1H-pyrazole;4-bromo-3-methyl-1-tritylpyrazole;(3-methyl-1-tritylpyrazol-4-yl)boronic acid
CID 162100762
4-bromo-1-methyl-5-(2-phenylethyl)pyrazole;1-methyl-5-[(E)-2-phenylethenyl]pyrazole;1-methyl-5-(2-phenylethyl)pyrazole;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 162159288
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-3-(trifluoromethyl)-1-tritylpyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-1-tritylpyrazole?
The IUPAC name of 4-bromo-3-(trifluoromethyl)-1-tritylpyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-1-tritylpyrazole (CID 158502503) is 4-bromo-3-(trifluoromethyl)-1-tritylpyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-1-tritylpyrazole.
What is the SMILES notation for 4-bromo-3-(trifluoromethyl)-1-tritylpyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-1-tritylpyrazole?
The canonical SMILES for 4-bromo-3-(trifluoromethyl)-1-tritylpyrazole;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.FC(F)(F)c1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1Br.
What is the InChIKey of 4-bromo-3-(trifluoromethyl)-1-tritylpyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-1-tritylpyrazole?
The InChIKey is HKBITSJTGCVRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28BF3N2O2.C23H16BrF3N2/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;24-20-16-29(28-21(20)23(25,26)27)22(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h5-20H,1-4H3;1-16H.
What are the key properties of 4-bromo-3-(trifluoromethyl)-1-tritylpyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-1-tritylpyrazole?
4-bromo-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 961.65 g/mol, XLogP of 12.55, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(trifluoromethyl)-1-tritylpyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-1-tritylpyrazole is sourced from PubChem (CID 158502503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).