3-methyl-4-oxido-1-tritylpyrazolo[3,4-b]pyrazin-4-ium

C25H20N4O — CID 155749912

IUPAC3-methyl-4-oxido-1-tritylpyrazolo[3,4-b]pyrazin-4-ium
SMILESCc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ncc[n+]([O-])c12
InChIInChI=1S/C25H20N4O/c1-19-23-24(26-17-18-28(23)30)29(27-19)25(20-11-5-2-6-12-20,21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-18H,1H3
InChIKeyPBVZBRPIXCNEOK-UHFFFAOYSA-N
MW392.46 g/mol
LogP4.21
Rot. Bonds4

About 3-methyl-4-oxido-1-tritylpyrazolo[3,4-b]pyrazin-4-ium

3-methyl-4-oxido-1-tritylpyrazolo[3,4-b]pyrazin-4-ium (PubChem CID 155749912) has the molecular formula C25H20N4O and a molecular weight of 392.46 g/mol. Its IUPAC name is 3-methyl-4-oxido-1-tritylpyrazolo[3,4-b]pyrazin-4-ium.

Molecular Properties

Compound Name3-methyl-4-oxido-1-tritylpyrazolo[3,4-b]pyrazin-4-ium
PubChem CID155749912
Molecular FormulaC25H20N4O
Molecular Weight392.46 g/mol
Exact Mass392.16
IUPAC Name3-methyl-4-oxido-1-tritylpyrazolo[3,4-b]pyrazin-4-ium
SMILESCc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ncc[n+]([O-])c12
InChIInChI=1S/C25H20N4O/c1-19-23-24(26-17-18-28(23)30)29(27-19)25(20-11-5-2-6-12-20,21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-18H,1H3
InChIKeyPBVZBRPIXCNEOK-UHFFFAOYSA-N
XLogP4.21
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

4-iodo-3,5-dimethyl-1-tritylpyrazole
CID 102228984
7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-tritylpyrrolo[2,3-b]pyrazine
CID 153405939
5-(4-methylphenyl)-1-trityl-1,2,4-triazole
CID 22358185
(9-tritylpurin-6-yl)carbamic acid
CID 118131405
3-iodo-N,N-dimethyl-1-tritylpyrazolo[5,4-d]pyrimidin-4-amine
CID 135372917
5-methyl-3-tritylimidazole-4-carbaldehyde
CID 19860553
3-methyl-1-tritylpyrazole
CID 71182235
5-fluoro-3-iodo-1-tritylpyrazolo[5,4-b]pyridine
CID 176620839
6-chloro-3-iodo-1-tritylpyrazolo[4,3-c]pyridine
CID 161440732
5-ethenoxy-3-methyl-1-tritylindazole
CID 129288156
5,6-dimethyl-2-tritylbenzotriazole
CID 3741441
N-methyl-1-(5-methyl-3-tritylimidazol-4-yl)methanamine
CID 19816139

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-oxido-1-tritylpyrazolo[3,4-b]pyrazin-4-ium?
The IUPAC name of 3-methyl-4-oxido-1-tritylpyrazolo[3,4-b]pyrazin-4-ium (CID 155749912) is 3-methyl-4-oxido-1-tritylpyrazolo[3,4-b]pyrazin-4-ium.
What is the SMILES notation for 3-methyl-4-oxido-1-tritylpyrazolo[3,4-b]pyrazin-4-ium?
The canonical SMILES for 3-methyl-4-oxido-1-tritylpyrazolo[3,4-b]pyrazin-4-ium is Cc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ncc[n+]([O-])c12.
What is the InChIKey of 3-methyl-4-oxido-1-tritylpyrazolo[3,4-b]pyrazin-4-ium?
The InChIKey is PBVZBRPIXCNEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O/c1-19-23-24(26-17-18-28(23)30)29(27-19)25(20-11-5-2-6-12-20,21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-18H,1H3.
What are the key properties of 3-methyl-4-oxido-1-tritylpyrazolo[3,4-b]pyrazin-4-ium?
3-methyl-4-oxido-1-tritylpyrazolo[3,4-b]pyrazin-4-ium has a molecular weight of 392.46 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-oxido-1-tritylpyrazolo[3,4-b]pyrazin-4-ium is sourced from PubChem (CID 155749912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).