3-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyrimidine

C12H15BFN3O2 — CID 171921879

IUPAC3-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyrimidine
SMILESCC1(C)OB(c2cnc3c(F)cnn3c2)OC1(C)C
InChIInChI=1S/C12H15BFN3O2/c1-11(2)12(3,4)19-13(18-11)8-5-15-10-9(14)6-16-17(10)7-8/h5-7H,1-4H3
InChIKeyYWEIXHVOZJPSSA-UHFFFAOYSA-N
MW263.08 g/mol
LogP1.17
Rot. Bonds1

About 3-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyrimidine

3-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyrimidine (PubChem CID 171921879) has the molecular formula C12H15BFN3O2 and a molecular weight of 263.08 g/mol. Its IUPAC name is 3-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name3-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyrimidine
PubChem CID171921879
Molecular FormulaC12H15BFN3O2
Molecular Weight263.08 g/mol
Exact Mass263.12
IUPAC Name3-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyrimidine
SMILESCC1(C)OB(c2cnc3c(F)cnn3c2)OC1(C)C
InChIInChI=1S/C12H15BFN3O2/c1-11(2)12(3,4)19-13(18-11)8-5-15-10-9(14)6-16-17(10)7-8/h5-7H,1-4H3
InChIKeyYWEIXHVOZJPSSA-UHFFFAOYSA-N
XLogP1.17
TPSA48.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.08
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-hydroxy-1-bicyclo[2.2.2]octanyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 169087502
3-fluoro-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 59535310
6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine
CID 164876128
1-[(3,4-difluorophenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 90106021
2-(3,5-difluoro-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 131676913
bis(phosphanyl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]phosphane
CID 123424092
2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine
CID 59619681
6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)imidazo[1,2-a]pyrimidine
CID 131431874
3,6-difluoro-5-methylpyrazolo[1,5-a]pyrimidine
CID 90155200
2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethane-1,1-diol
CID 163781917
1-(2-methylpropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 2759392
1-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine
CID 146709658

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 3-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyrimidine (CID 171921879) is 3-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 3-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 3-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyrimidine is CC1(C)OB(c2cnc3c(F)cnn3c2)OC1(C)C.
What is the InChIKey of 3-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyrimidine?
The InChIKey is YWEIXHVOZJPSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BFN3O2/c1-11(2)12(3,4)19-13(18-11)8-5-15-10-9(14)6-16-17(10)7-8/h5-7H,1-4H3.
What are the key properties of 3-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyrimidine?
3-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyrimidine has a molecular weight of 263.08 g/mol, XLogP of 1.17, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 171921879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).