CAS 857530-80-4|3,5-dimethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole|3,5-dimethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole|3,5-Dimethylpyrazole-4-boronic acid, pinacol ester|3...

General Information

Structure

Molecular Formula

C₁₁H₁₉BN₂O₂

Molecular Mass

222.09176

Exact Mass

222.15395826

Charge

InChI

InChI=1S/C11H19BN2O2/c1-7-9(8(2)14-13-7)12-15-10(3,4)11(5,6)16-12/h1-6H3,(H,13,14)

InChIKey

GNUDAJTUCJEBEI-UHFFFAOYSA-N

Canonic Smiles

Cc1[nH]nc(c1B1OC(C(O1)(C)C)(C)C)C

Isomeric Smiles

O1B(c2c([nH]nc2C)C)OC(C1(C)C)(C)C

Calculated Properties

JChem

Acid pKa

9.603686

H Acceptors

H Donor

LogD (pH = 5.5)

2.4116082

LogD (pH = 7.4)

2.4102416

Log P

2.4129

Molar Refractivity

59.1417

Polarizability

24.340788

Polar Surface Area

47.14

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

3,5-dimethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

IUPAC name

3,5-dimethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

Synonyms

3,5-Dimethylpyrazole-4-boronic acid, pinacol ester3,5-Dimethyl-1H-pyrazole-4-boronic acid, pinacol ester3,5-Dimethyl-4-pyrazoleboronic acid pinacol ester3,5-Dimethyl-4-(4,4,5,5-tetramethyl-1,3,2dioxaborolan-2-yl)-1H-pyrazole3,5-Dimethylpyrazole-4-boronic acid pinacol ester3,5-二甲基吡唑-4-硼酸频那醇酯3,5-二甲基-4-(4,4,5,5-四甲基-1,3,2-二氧杂硼烷-2-基)-1H-吡唑3,5-二甲基-4-吡唑硼酸频哪醇酯

Names and Identifiers

Registration numbers

CAS Number

MDL Number

PubChem SID

PubChem CID

Registration numbers

Properties