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

C13H23BN2O2CAS 827614-66-4250.15 g/mol

Open in Covalent MOL file
NBOON
Boronic ester

Properties

Molecular formula
C13H23BN2O2
Molar mass
250.15 g/mol
Exact mass
250.1853 Da
logP
1.84Crippen estimate
Polar surface area
36.3 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
3

Hazards

Warning
Flammable (GHS02)Irritant (GHS07)

Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P264, P264+P265, P280, P302+P352, P303+P361+P353, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P235, P501

Identifiers

CAS number
827614-66-4
SMILES
CC(C)Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1
InChIKey
YMEBZRNYQBODKB-UHFFFAOYSA-N
InChI
InChI=1S/C13H23BN2O2/c1-10(2)8-16-9-11(7-15-16)14-17-12(3,4)13(5,6)18-14/h7,9-10H,8H2,1-6H3

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Names and synonyms

5 names
  • 1H-Pyrazole, 1-(2-methylpropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-
  • 1-(2-Methylpropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
  • 1-Isobutylpyrazole-4-boronic acid pinacol ester
  • 1-(2-Methylpropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
  • 1-(2-Methylpropyl)-4-(Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

Work with 1-Isobutyl-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-Ethylpyrazole-4-boronic acid pinacol ester847818-70-667 % similar 1-Propyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole827614-69-763 % similar 1-Benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole761446-45-159 % similar 1-Cyclopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole1151802-22-057 % similar 1-Methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole761446-44-055 % similar 1-Cyclobutyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole1002309-48-955 % similar 1-(Difluoromethyl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole1206640-82-553 % similar 1-(1-Ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole1029716-44-653 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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