3-chloro-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2H-pyrazolo[3,4-b]pyridine

C14H16BClFN3O2 — CID 171110269

IUPAC3-chloro-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2H-pyrazolo[3,4-b]pyridine
SMILESCC1(C)OB(C(F)=Cc2cnc3n[nH]c(Cl)c3c2)OC1(C)C
InChIInChI=1S/C14H16BClFN3O2/c1-13(2)14(3,4)22-15(21-13)10(17)6-8-5-9-11(16)19-20-12(9)18-7-8/h5-7H,1-4H3,(H,18,19,20)
InChIKeyZIQHZNKJGHNOGW-UHFFFAOYSA-N
MW323.56 g/mol
LogP3.55
Rot. Bonds2

About 3-chloro-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2H-pyrazolo[3,4-b]pyridine

3-chloro-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2H-pyrazolo[3,4-b]pyridine (PubChem CID 171110269) has the molecular formula C14H16BClFN3O2 and a molecular weight of 323.56 g/mol. Its IUPAC name is 3-chloro-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2H-pyrazolo[3,4-b]pyridine.

Molecular Properties

Compound Name3-chloro-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2H-pyrazolo[3,4-b]pyridine
PubChem CID171110269
Molecular FormulaC14H16BClFN3O2
Molecular Weight323.56 g/mol
Exact Mass323.10
IUPAC Name3-chloro-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2H-pyrazolo[3,4-b]pyridine
SMILESCC1(C)OB(C(F)=Cc2cnc3n[nH]c(Cl)c3c2)OC1(C)C
InChIInChI=1S/C14H16BClFN3O2/c1-13(2)14(3,4)22-15(21-13)10(17)6-8-5-9-11(16)19-20-12(9)18-7-8/h5-7H,1-4H3,(H,18,19,20)
InChIKeyZIQHZNKJGHNOGW-UHFFFAOYSA-N
XLogP3.55
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.56
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-ethylsulfanyl-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrimidine
CID 171109689
4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
CID 171109752
2-chloro-6-[3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]pyrazine
CID 171109778
2-[1-fluoro-2-(3-methylphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111261
2-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrazol-1-yl]pyrimidine
CID 171110529
3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-(furan-2-yl)pyridine
CID 171110895
2-(1-fluoro-2-naphthalen-2-ylethenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111326
2-[2-(3-bromophenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111268
5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-imidazole
CID 171109649
2-[2-(3-chloro-5-propan-2-yloxyphenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171109930
3-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170806497
2-[1-fluoro-2-[3-(2-phenylethoxy)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171110142

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2H-pyrazolo[3,4-b]pyridine?
The IUPAC name of 3-chloro-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2H-pyrazolo[3,4-b]pyridine (CID 171110269) is 3-chloro-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2H-pyrazolo[3,4-b]pyridine.
What is the SMILES notation for 3-chloro-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2H-pyrazolo[3,4-b]pyridine?
The canonical SMILES for 3-chloro-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2H-pyrazolo[3,4-b]pyridine is CC1(C)OB(C(F)=Cc2cnc3n[nH]c(Cl)c3c2)OC1(C)C.
What is the InChIKey of 3-chloro-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2H-pyrazolo[3,4-b]pyridine?
The InChIKey is ZIQHZNKJGHNOGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BClFN3O2/c1-13(2)14(3,4)22-15(21-13)10(17)6-8-5-9-11(16)19-20-12(9)18-7-8/h5-7H,1-4H3,(H,18,19,20).
What are the key properties of 3-chloro-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2H-pyrazolo[3,4-b]pyridine?
3-chloro-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2H-pyrazolo[3,4-b]pyridine has a molecular weight of 323.56 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2H-pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 171110269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).