5-(2,2-dimethylpropyl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-5-ium

C22H30BN4O2+ — CID 91510089

IUPAC5-(2,2-dimethylpropyl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-5-ium
SMILESCC(C)(C)C[n+]1cnc2c(cnn2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c1
InChIInChI=1S/C22H30BN4O2/c1-20(2,3)14-26-13-16-12-25-27(19(16)24-15-26)18-10-8-17(9-11-18)23-28-21(4,5)22(6,7)29-23/h8-13,15H,14H2,1-7H3/q+1
InChIKeyIZHIMOQXFRRVLY-UHFFFAOYSA-N
MW393.32 g/mol
LogP3.05
Rot. Bonds3

About 5-(2,2-dimethylpropyl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-5-ium

5-(2,2-dimethylpropyl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-5-ium (PubChem CID 91510089) has the molecular formula C22H30BN4O2+ and a molecular weight of 393.32 g/mol. Its IUPAC name is 5-(2,2-dimethylpropyl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-5-ium.

Molecular Properties

Compound Name5-(2,2-dimethylpropyl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-5-ium
PubChem CID91510089
Molecular FormulaC22H30BN4O2+
Molecular Weight393.32 g/mol
Exact Mass393.25
IUPAC Name5-(2,2-dimethylpropyl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-5-ium
SMILESCC(C)(C)C[n+]1cnc2c(cnn2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c1
InChIInChI=1S/C22H30BN4O2/c1-20(2,3)14-26-13-16-12-25-27(19(16)24-15-26)18-10-8-17(9-11-18)23-28-21(4,5)22(6,7)29-23/h8-13,15H,14H2,1-7H3/q+1
InChIKeyIZHIMOQXFRRVLY-UHFFFAOYSA-N
XLogP3.05
TPSA53.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.32
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine
CID 146709658
1-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 46830501
4-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazol-3-one
CID 174253438
2-fluoro-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]phenol
CID 163234419
tert-butyl-dimethyl-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]ethoxy]silane
CID 170692410
4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine
CID 2795361
tert-butyl-dimethyl-[[3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]phenyl]methoxy]silane
CID 140798210
4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(2,2,2-trifluoroethyl)pyrazole
CID 168993532
2-pyridin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phthalazin-1-one
CID 166126383
2-(3,3-dimethylbutoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 155645580
tert-butyl-dimethyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]silane
CID 56973095
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
CID 142321910

Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dimethylpropyl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-5-ium?
The IUPAC name of 5-(2,2-dimethylpropyl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-5-ium (CID 91510089) is 5-(2,2-dimethylpropyl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-5-ium.
What is the SMILES notation for 5-(2,2-dimethylpropyl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-5-ium?
The canonical SMILES for 5-(2,2-dimethylpropyl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-5-ium is CC(C)(C)C[n+]1cnc2c(cnn2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c1.
What is the InChIKey of 5-(2,2-dimethylpropyl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-5-ium?
The InChIKey is IZHIMOQXFRRVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30BN4O2/c1-20(2,3)14-26-13-16-12-25-27(19(16)24-15-26)18-10-8-17(9-11-18)23-28-21(4,5)22(6,7)29-23/h8-13,15H,14H2,1-7H3/q+1.
What are the key properties of 5-(2,2-dimethylpropyl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-5-ium?
5-(2,2-dimethylpropyl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-5-ium has a molecular weight of 393.32 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethylpropyl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-5-ium is sourced from PubChem (CID 91510089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).