6-bromo-4-oxido-1-tritylpyrazolo[4,5-b]pyridin-4-ium

C25H18BrN3O — CID 134327572

IUPAC6-bromo-4-oxido-1-tritylpyrazolo[4,5-b]pyridin-4-ium
SMILES[O-][n+]1cc(Br)cc2c1cnn2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H18BrN3O/c26-22-16-23-24(28(30)18-22)17-27-29(23)25(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-18H
InChIKeySXKFIHOXOPKSLJ-UHFFFAOYSA-N
MW456.34 g/mol
LogP5.27
Rot. Bonds4

About 6-bromo-4-oxido-1-tritylpyrazolo[4,5-b]pyridin-4-ium

6-bromo-4-oxido-1-tritylpyrazolo[4,5-b]pyridin-4-ium (PubChem CID 134327572) has the molecular formula C25H18BrN3O and a molecular weight of 456.34 g/mol. Its IUPAC name is 6-bromo-4-oxido-1-tritylpyrazolo[4,5-b]pyridin-4-ium.

Molecular Properties

Compound Name6-bromo-4-oxido-1-tritylpyrazolo[4,5-b]pyridin-4-ium
PubChem CID134327572
Molecular FormulaC25H18BrN3O
Molecular Weight456.34 g/mol
Exact Mass455.06
IUPAC Name6-bromo-4-oxido-1-tritylpyrazolo[4,5-b]pyridin-4-ium
SMILES[O-][n+]1cc(Br)cc2c1cnn2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H18BrN3O/c26-22-16-23-24(28(30)18-22)17-27-29(23)25(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-18H
InChIKeySXKFIHOXOPKSLJ-UHFFFAOYSA-N
XLogP5.27
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.34
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

3-bromo-5-chloro-1-tritylpyrazole
CID 135206927
6-ethenyl-1-tritylindazole
CID 165138891
5-(3,5-difluorophenyl)sulfonyl-1-tritylindazole
CID 141209515
5-fluoro-1-tritylpyrazolo[3,4-b]pyridine
CID 141346656
ethyl 1-tritylindazole-5-carboxylate
CID 141079156
methyl 1-tritylindazole-5-carboxylate
CID 141058528
methyl 1-tritylindazole-6-carboxylate
CID 172754699
7-fluoro-1-tritylindazol-6-amine
CID 135242117
1-tritylpyrazolo[3,4-d]pyrimidine
CID 123834487
6-chloro-3-iodo-1-tritylpyrazolo[4,3-c]pyridine
CID 161440732
2-(1-tritylindazol-4-yl)oxybenzoic acid
CID 67226752
(1-trityltetrazol-5-yl)methanamine
CID 57355261

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-oxido-1-tritylpyrazolo[4,5-b]pyridin-4-ium?
The IUPAC name of 6-bromo-4-oxido-1-tritylpyrazolo[4,5-b]pyridin-4-ium (CID 134327572) is 6-bromo-4-oxido-1-tritylpyrazolo[4,5-b]pyridin-4-ium.
What is the SMILES notation for 6-bromo-4-oxido-1-tritylpyrazolo[4,5-b]pyridin-4-ium?
The canonical SMILES for 6-bromo-4-oxido-1-tritylpyrazolo[4,5-b]pyridin-4-ium is [O-][n+]1cc(Br)cc2c1cnn2C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 6-bromo-4-oxido-1-tritylpyrazolo[4,5-b]pyridin-4-ium?
The InChIKey is SXKFIHOXOPKSLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18BrN3O/c26-22-16-23-24(28(30)18-22)17-27-29(23)25(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-18H.
What are the key properties of 6-bromo-4-oxido-1-tritylpyrazolo[4,5-b]pyridin-4-ium?
6-bromo-4-oxido-1-tritylpyrazolo[4,5-b]pyridin-4-ium has a molecular weight of 456.34 g/mol, XLogP of 5.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-oxido-1-tritylpyrazolo[4,5-b]pyridin-4-ium is sourced from PubChem (CID 134327572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).