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

C11H19BN2O2CAS 1047644-76-7222.09 g/mol

Open in Covalent MOL file
BOONN
Boronic ester

Properties

Molecular formula
C11H19BN2O2
Molar mass
222.09 g/mol
Exact mass
222.1540 Da
logP
1.03Crippen estimate
Polar surface area
36.3 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

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

Precautionary statements

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

Identifiers

CAS number
1047644-76-7
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(C=NN2C)C
InChIKey
NOZSCXDKBYFTBH-UHFFFAOYSA-N
InChI
InChI=1S/C11H19BN2O2/c1-8-7-13-14(6)9(8)12-15-10(2,3)11(4,5)16-12/h7H,1-6H3

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Names and synonyms

1 names
  • 1,4-Dimethyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

Work with 1,4-Dimethyl-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 ester847818-74-050 % similar 1-Methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole761446-44-049 % similar 1,3,5-Trimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole844891-04-946 % similar 4-Methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine1171891-31-844 % similar Pyrimidine-5-boronic acid pinacol ester321724-19-043 % similar 4,4,5,5-Tetramethyl-2-o-tolyl-1,3,2-dioxaborolane195062-59-041 % similar 1-Cyclopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole1151802-22-041 % similar 1-(Difluoromethyl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole1206640-82-541 % 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-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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