4-Pyrazoleboronic acid pinacol ester

C₉H₁₅BN₂O₂CAS 269410-08-4194.04 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₉H₁₅BN₂O₂
Molar mass: 194.04 g/mol
Exact mass: 194.1227 Da
logP: 0.71Crippen estimate
Polar surface area: 47.1 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 1

Hazards

Warning

H315 Causes skin irritation98.1% of notifiers
H319 Causes serious eye irritation98.1% of notifiers
H335 May cause respiratory irritation96.2% of notifiers

Aggregated from 53 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

269410-08-4

SMILES

B1(OC(C(O1)(C)C)(C)C)C2=CNN=C2

InChIKey

TVOJIBGZFYMWDT-UHFFFAOYSA-N

InChI

InChI=1S/C9H15BN2O2/c1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7/h5-6H,1-4H3,(H,11,12)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

1 names

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

Work with 4-Pyrazoleboronic acid pinacol ester

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Pyrimidine-5-boronic acid pinacol ester321724-19-053 % similar 1,3,5-Phenyltriboronic acid, pinacol ester365564-05-252 % similar 2,2'-(1,4-Phenylene)bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolane)99770-93-152 % similar 2-Chloropyrimidine-5-boronic acid pinacol ester1003845-08-650 % similar 4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole928664-98-650 % similar 5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazolo[3,4-b]pyridine1093819-50-149 % similar 2-Bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine214360-62-049 % similar 2-Aminopyrimidine-5-boronic acid pinacol ester402960-38-749 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolane)-pyrazole844501-71-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook