CAS 847818-79-5|1,3-dimethyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole|1,3-Dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole|1,3-dimethyl-5-(tetramethyl-1,3,2-dioxaborolan-2...

General Information

Structure

Molecular Formula

C₁₁H₁₉BN₂O₂

Molecular Mass

222.09176

Exact Mass

222.15395826

Charge

InChI

InChI=1S/C11H19BN2O2/c1-8-7-9(14(6)13-8)12-15-10(2,3)11(4,5)16-12/h7H,1-6H3

InChIKey

WZHOBXRNVCZJGB-UHFFFAOYSA-N

Canonic Smiles

Cc1nn(c(c1)B1OC(C(O1)(C)C)(C)C)C

Isomeric Smiles

n1(C)nc(C)cc1B1OC(C)(C)C(C)(C)O1

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

2.2875023

LogD (pH = 7.4)

2.2875988

Log P

2.2876

Molar Refractivity

68.4613

Polarizability

24.339272

Polar Surface Area

36.28

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

1,3-dimethyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

Synonyms

1,3-Dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole1,3-Dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole1,3-Dimethyl-1H-pyrazole-5-boronic acid, pinacol ester1,3-Dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

IUPAC Traditional name

1,3-dimethyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

Names and Identifiers

Registration numbers

MDL Number

CAS Number

PubChem SID

PubChem CID