1-Boc-pyrazole-4-boronic acid pinacol ester

C₁₄H₂₃BN₂O₄CAS 552846-17-0294.16 g/mol

Open in Covalent MOL file

Boronic ester

Properties

Molecular formula: C₁₄H₂₃BN₂O₄
Molar mass: 294.16 g/mol
Exact mass: 294.1751 Da
logP: 1.97Crippen estimate
Polar surface area: 62.6 Å²
H-bond donors / acceptors: 0 / 5
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed37.5% of notifiers
H312 Harmful in contact with skin25% of notifiers
H315 Causes skin irritation87.5% of notifiers
H319 Causes serious eye irritation87.5% of notifiers
H332 Harmful if inhaled25% of notifiers
H335 May cause respiratory irritation75% of notifiers

Aggregated from 8 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, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

552846-17-0

SMILES

B1(OC(C(O1)(C)C)(C)C)C2=CN(N=C2)C(=O)OC(C)(C)C

InChIKey

IPISOFJLWYBCAV-UHFFFAOYSA-N

InChI

InChI=1S/C14H23BN2O4/c1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15/h8-9H,1-7H3

Weigh it out

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Names and synonyms

1 names

tert-Butyl 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole-1-carboxylate

Work with 1-Boc-pyrazole-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

1-Boc-4-bromopyrazole1150271-23-057 % similar tert-Butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]piperidine-1-carboxylate877399-74-152 % similar 1-Methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole761446-44-051 % similar tert-Butyl N-(5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl)carbamate910462-31-648 % similar 1-Ethylpyrazole-4-boronic acid pinacol ester847818-70-648 % similar 1-Boc-7-azaindole-3-boronic acid pinacol ester942070-47-547 % similar Ethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole-1-acetate864754-16-547 % similar 1-Cyclopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole1151802-22-047 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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