3,5-Dimethylpyrazole-4-boronic acid, pinacol ester

C₁₁H₁₉BN₂O₂CAS 857530-80-4222.09 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: 1.33Crippen estimate
Polar surface area: 47.1 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed50% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 2 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

857530-80-4

SMILES

B1(OC(C(O1)(C)C)(C)C)C2=C(NN=C2C)C

InChIKey

GNUDAJTUCJEBEI-UHFFFAOYSA-N

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)

Weigh it out

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Work with 3,5-Dimethylpyrazole-4-boronic 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

3,5-Dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoxazole832114-00-847 % similar 3-Methyl-1H-pyrazole-4-boronic acid pinacol ester936250-20-347 % similar 1,3,5-Trimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole844891-04-945 % similar 2-Methylpyridine-3-boronic acid pinacol ester1012084-56-843 % similar 3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolane)-pyrazole844501-71-938 % similar 4-Iodo-3,5-dimethyl-1H-pyrazole2033-45-637 % similar 4-Bromo-3,5-dimethylpyrazole3398-16-137 % similar 4,4,5,5-Tetramethyl-2-o-tolyl-1,3,2-dioxaborolane195062-59-036 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1-Ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole1007110-53-3 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

Elsewhere

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