CAS 847818-71-7|1-(2-Methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole|1-(2-methoxyethyl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole|1-(2-methoxyethyl)-4-(tetramethyl-1,...

General Information

Structure

Molecular Formula

C₁₂H₂₁BN₂O₃

Molecular Mass

252.11774

Exact Mass

252.16452294

Charge

InChI

InChI=1S/C12H21BN2O3/c1-11(2)12(3,4)18-13(17-11)10-8-14-15(9-10)6-7-16-5/h8-9H,6-7H2,1-5H3

InChIKey

NZMICYAXDXTDJV-UHFFFAOYSA-N

Canonic Smiles

COCCn1ncc(c1)B1OC(C(O1)(C)C)(C)C

Isomeric Smiles

n1(ncc(c1)B1OC(C(O1)(C)C)(C)C)CCOC

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

2.0094695

LogD (pH = 7.4)

2.0094995

Log P

2.0095

Molar Refractivity

75.66

Polarizability

26.962439

Polar Surface Area

45.51

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

1-(2-Methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole1-(2-Methoxyethyl)-1H-pyrazole-4-boronic acid, pinacol ester1-(2-Methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazoleMethyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]ethyl ether

IUPAC Traditional name

1-(2-methoxyethyl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

IUPAC name

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

Names and Identifiers

Registration numbers

PubChem CID

11230491

CAS Number

847818-71-7

PubChem SID

162034796