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

C₁₃H₂₃BN₂O₃CAS 1029716-44-6266.15 g/mol

Open in Covalent MOL file

Boronic ester Ether

Properties

Molecular formula: C₁₃H₂₃BN₂O₃
Molar mass: 266.15 g/mol
Exact mass: 266.1802 Da
logP: 1.74Crippen estimate
Polar surface area: 45.5 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 4

Hazards

Danger

H228 Flammable solid12.5% of notifiers
H252 Self-heating in large quantities; may catch fire12.5% of notifiers
H302 Harmful if swallowed62.5% of notifiers
H312 Harmful in contact with skin25% of notifiers
H315 Causes skin irritation37.5% of notifiers
H319 Causes serious eye irritation37.5% of notifiers
H332 Harmful if inhaled25% of notifiers
H335 May cause respiratory irritation25% of notifiers

Aggregated from 8 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P235, P240, P241, 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, P370+P378, P403+P233, P405, P407, P410, P413, P420, P501

Identifiers

CAS number

1029716-44-6

SMILES

CCOC(C)n1cc(B2OC(C)(C)C(C)(C)O2)cn1

InChIKey

IZKVGEWCELXYRI-UHFFFAOYSA-N

InChI

InChI=1S/C13H23BN2O3/c1-7-17-10(2)16-9-11(8-15-16)14-18-12(3,4)13(5,6)19-14/h8-10H,7H2,1-6H3

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Names and synonyms

3 names

1H-Pyrazole, 1-(1-ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-
1-(1-Ethoxyethyl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
1-(1-Ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

Work with 1-(1-Ethoxyethyl)-4-(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-Cyclobutyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole1002309-48-964 % similar 1-Cyclopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole1151802-22-063 % similar 1-(2-Tetrahydropyranyl)-1H-pyrazole-4-boronic acid pinacol ester1003846-21-660 % similar 1-(Difluoromethyl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole1206640-82-559 % similar 1-(Tetrahydro-2H-pyran-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole1040377-03-457 % similar 1-Ethylpyrazole-4-boronic acid pinacol ester847818-70-653 % similar 1-Isobutyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole827614-66-453 % similar 1-Propyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole827614-69-751 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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