2-(3-bromo-5-chlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 1-(3-bromo-5-chlorophenyl)pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 2H-pyrazolo[3,4-b]pyridine-3-carboxylate

C34H31BBr2Cl2N6O6 — CID 159068020

IUPAC2-(3-bromo-5-chlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 1-(3-bromo-5-chlorophenyl)pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 2H-pyrazolo[3,4-b]pyridine-3-carboxylate
SMILESCC1(C)OB(c2cc(Cl)cc(Br)c2)OC1(C)C.COC(=O)c1[nH]nc2ncccc12.COC(=O)c1nn(-c2cc(Cl)cc(Br)c2)c2ncccc12
InChIInChI=1S/C14H9BrClN3O2.C12H15BBrClO2.C8H7N3O2/c1-21-14(20)12-11-3-2-4-17-13(11)19(18-12)10-6-8(15)5-9(16)7-10;1-11(2)12(3,4)17-13(16-11)8-5-9(14)7-10(15)6-8;1-13-8(12)6-5-3-2-4-9-7(5)11-10-6/h2-7H,1H3;5-7H,1-4H3;2-4H,1H3,(H,9,10,11)
InChIKeyJZHLABCMXBRTSW-UHFFFAOYSA-N
MW861.18 g/mol
LogP7.77
Rot. Bonds4

About 2-(3-bromo-5-chlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 1-(3-bromo-5-chlorophenyl)pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 2H-pyrazolo[3,4-b]pyridine-3-carboxylate

2-(3-bromo-5-chlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 1-(3-bromo-5-chlorophenyl)pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 2H-pyrazolo[3,4-b]pyridine-3-carboxylate (PubChem CID 159068020) has the molecular formula C34H31BBr2Cl2N6O6 and a molecular weight of 861.18 g/mol. Its IUPAC name is 2-(3-bromo-5-chlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 1-(3-bromo-5-chlorophenyl)pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 2H-pyrazolo[3,4-b]pyridine-3-carboxylate.

Molecular Properties

Compound Name2-(3-bromo-5-chlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 1-(3-bromo-5-chlorophenyl)pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 2H-pyrazolo[3,4-b]pyridine-3-carboxylate
PubChem CID159068020
Molecular FormulaC34H31BBr2Cl2N6O6
Molecular Weight861.18 g/mol
Exact Mass858.01
IUPAC Name2-(3-bromo-5-chlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 1-(3-bromo-5-chlorophenyl)pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 2H-pyrazolo[3,4-b]pyridine-3-carboxylate
SMILESCC1(C)OB(c2cc(Cl)cc(Br)c2)OC1(C)C.COC(=O)c1[nH]nc2ncccc12.COC(=O)c1nn(-c2cc(Cl)cc(Br)c2)c2ncccc12
InChIInChI=1S/C14H9BrClN3O2.C12H15BBrClO2.C8H7N3O2/c1-21-14(20)12-11-3-2-4-17-13(11)19(18-12)10-6-8(15)5-9(16)7-10;1-11(2)12(3,4)17-13(16-11)8-5-9(14)7-10(15)6-8;1-13-8(12)6-5-3-2-4-9-7(5)11-10-6/h2-7H,1H3;5-7H,1-4H3;2-4H,1H3,(H,9,10,11)
InChIKeyJZHLABCMXBRTSW-UHFFFAOYSA-N
XLogP7.77
TPSA143.34 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500861.18
LogP ≤ 57.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-(3-bromo-5-chlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 1-(3-bromo-5-chlorophenyl)pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 2H-pyrazolo[3,4-b]pyridine-3-carboxylate with MolForge

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Related Compounds

methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridine-3-carboxylate
CID 160822051
methyl 3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 56973098
[1-(2,4-dichlorophenyl)-2-methoxy-2-oxoethyl] 2H-pyrazolo[3,4-b]pyridine-3-carboxylate
CID 167876177
dichloropalladium;diphenylphosphane;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methane;methyl 1-(3-bromo-5-cyanophenyl)pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 1-[3-cyano-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate
CID 159540392
methyl 1-[3-cyano-5-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate
CID 123442786
methyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline-5-carboxylate
CID 170592394
2-(methylamino)-1-(2H-pyrazolo[3,4-b]pyridin-3-yl)ethanone
CID 84662548
N-[3-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 167461806
3-[3-[3-chloro-5-(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine;1,3-dibromo-5-chlorobenzene;3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;hydrofluoride
CID 158705411
5-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 131748318
methyl 3-bromo-2H-pyrazolo[3,4-b]pyridine-4-carboxylate
CID 131552131
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CID 174912004

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-chlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 1-(3-bromo-5-chlorophenyl)pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 2H-pyrazolo[3,4-b]pyridine-3-carboxylate?
The IUPAC name of 2-(3-bromo-5-chlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 1-(3-bromo-5-chlorophenyl)pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 2H-pyrazolo[3,4-b]pyridine-3-carboxylate (CID 159068020) is 2-(3-bromo-5-chlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 1-(3-bromo-5-chlorophenyl)pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 2H-pyrazolo[3,4-b]pyridine-3-carboxylate.
What is the SMILES notation for 2-(3-bromo-5-chlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 1-(3-bromo-5-chlorophenyl)pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 2H-pyrazolo[3,4-b]pyridine-3-carboxylate?
The canonical SMILES for 2-(3-bromo-5-chlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 1-(3-bromo-5-chlorophenyl)pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 2H-pyrazolo[3,4-b]pyridine-3-carboxylate is CC1(C)OB(c2cc(Cl)cc(Br)c2)OC1(C)C.COC(=O)c1[nH]nc2ncccc12.COC(=O)c1nn(-c2cc(Cl)cc(Br)c2)c2ncccc12.
What is the InChIKey of 2-(3-bromo-5-chlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 1-(3-bromo-5-chlorophenyl)pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 2H-pyrazolo[3,4-b]pyridine-3-carboxylate?
The InChIKey is JZHLABCMXBRTSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrClN3O2.C12H15BBrClO2.C8H7N3O2/c1-21-14(20)12-11-3-2-4-17-13(11)19(18-12)10-6-8(15)5-9(16)7-10;1-11(2)12(3,4)17-13(16-11)8-5-9(14)7-10(15)6-8;1-13-8(12)6-5-3-2-4-9-7(5)11-10-6/h2-7H,1H3;5-7H,1-4H3;2-4H,1H3,(H,9,10,11).
What are the key properties of 2-(3-bromo-5-chlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 1-(3-bromo-5-chlorophenyl)pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 2H-pyrazolo[3,4-b]pyridine-3-carboxylate?
2-(3-bromo-5-chlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 1-(3-bromo-5-chlorophenyl)pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 2H-pyrazolo[3,4-b]pyridine-3-carboxylate has a molecular weight of 861.18 g/mol, XLogP of 7.77, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-5-chlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 1-(3-bromo-5-chlorophenyl)pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 2H-pyrazolo[3,4-b]pyridine-3-carboxylate is sourced from PubChem (CID 159068020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).