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

C12H21BN2O2CAS 844891-04-9236.12 g/mol

Open in Covalent MOL file
NNBOO
Boronic ester

Properties

Molecular formula
C12H21BN2O2
Molar mass
236.12 g/mol
Exact mass
236.1696 Da
Melting point
98–100 °C
logP
1.34Crippen estimate
Polar surface area
36.3 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 45 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
844891-04-9
SMILES
Cc1nn(C)c(C)c1B1OC(C)(C)C(C)(C)O1
InChIKey
IZNGYNMIIVJWSO-UHFFFAOYSA-N
InChI
InChI=1S/C12H21BN2O2/c1-8-10(9(2)15(7)14-8)13-16-11(3,4)12(5,6)17-13/h1-7H3

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Type any one amount. The others follow from the molar mass.

Names and synonyms

6 names
  • 1H-Pyrazole, 1,3,5-trimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-
  • (1,3,5-Trimethyl-1H-pyrazol-4-yl)boronic acid pinacol ester
  • 2-(1,3,5-Trimethylpyrazol-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
  • 1,3,5-Trimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
  • 1,3,5-Trimethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
  • 1,3,5-Trimethyl-1H-pyrazole-4-boronic acid pinacol ester

Work with 1,3,5-Trimethyl-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

1,3-Dimethyl-1H-pyrazole-4-boronic acid,pinacol ester1046832-21-646 % similar 1,4-Dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole1047644-76-746 % similar 1,3-Dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole847818-79-546 % similar 3,5-Dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoxazole832114-00-845 % similar 3,5-Dimethylpyrazole-4-boronic acid, pinacol ester857530-80-445 % similar 1-Methyl-1H-pyrazole-5-boronic acid pinacol ester847818-74-043 % similar 4-Bromo-1,3,5-trimethylpyrazole15801-69-142 % similar 1,3,5-Trimethyl-1H-pyrazol-4-amine28466-21-941 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1-Propyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole827614-69-7

Elsewhere

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