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

C₁₁H₁₉BN₂O₂CAS 1007110-53-3222.09 g/mol

Open in Covalent MOL file

Boronic ester

Properties

Molecular formula: C₁₁H₁₉BN₂O₂
Molar mass: 222.09 g/mol
Exact mass: 222.1540 Da
logP: 1.20Crippen estimate
Polar surface area: 36.3 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed66.7% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

1007110-53-3

SMILES

B1(OC(C(O1)(C)C)(C)C)C2=CC=NN2CC

InChIKey

PKJCXHILXIEALN-UHFFFAOYSA-N

InChI

InChI=1S/C11H19BN2O2/c1-6-14-9(7-8-13-14)12-15-10(2,3)11(4,5)16-12/h7-8H,6H2,1-5H3

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Names and synonyms

1 names

1-Ethylpyrazole-5-boronic acid, pinacol ester

Work with 1-Ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

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

1-Methyl-1H-pyrazole-5-boronic acid pinacol ester847818-74-058 % similar 1-(Tetrahydro-2H-pyran-2-yl)-1H-pyrazole-5-boronic acid pinacol ester903550-26-548 % similar 4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine181219-01-243 % similar 5-Amino-1-ethylpyrazole3528-58-343 % similar 2,2'-(1,4-Phenylene)bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolane)99770-93-141 % similar 2-Methylpyridine-4-boronic acid pinacol ester660867-80-140 % similar 1-Propyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole827614-69-740 % similar 3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolane)-pyrazole844501-71-940 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1,3-Dimethyl-1H-pyrazole-4-boronic acid,pinacol ester1046832-21-6 1,4-Dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole1047644-76-7 1-Ethylpyrazole-4-boronic acid pinacol ester847818-70-6 1,3-Dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole847818-79-5 3,5-Dimethylpyrazole-4-boronic acid, pinacol ester857530-80-4

Elsewhere

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