CAS 1073354-70-7|tert-butyl 3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole-1-carboxylate|tert-butyl 3,5-dimethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxyla...

General Information

Structure

Molecular Formula

C₁₆H₂₇BN₂O₄

Molecular Mass

322.20758

Exact Mass

322.20638775

Charge

InChI

InChI=1S/C16H27BN2O4/c1-10-12(17-22-15(6,7)16(8,9)23-17)11(2)19(18-10)13(20)21-14(3,4)5/h1-9H3

InChIKey

GNLNGVZPEKSDAR-UHFFFAOYSA-N

Canonic Smiles

Cc1nn(c(c1B1OC(C(O1)(C)C)(C)C)C)C(=O)OC(C)(C)C

Isomeric Smiles

n1(C(=O)OC(C)(C)C)c(c(B2OC(C(O2)(C)C)(C)C)c(n1)C)C

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

3.3974993

LogD (pH = 7.4)

3.3975

Log P

3.3975

Molar Refractivity

83.8412

Polarizability

34.313805

Polar Surface Area

62.58

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

tert-butyl 3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole-1-carboxylate1-Boc-3,5-dimethylpyrazole-4-boronic acid pinacol ester1-Boc-3,5-二甲基吡唑-4-硼酸频哪醇酯1-(tert-Butoxycarbonyl)-3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole3,5-Dimethyl-1H-pyrazole-4-boronic acid, pinacol ester, N1-BOC protected

IUPAC name

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

IUPAC Traditional name

tert-butyl 3,5-dimethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate

Names and Identifiers

Registration numbers

CAS Number

1073354-70-7

MDL Number

MFCD09027070

PubChem SID

16204281024885778