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

C12H21BN2O2CAS 827614-69-7236.12 g/mol

Open in Covalent MOL file
NBOON
Boronic ester

Properties

Molecular formula
C12H21BN2O2
Molar mass
236.12 g/mol
Exact mass
236.1696 Da
Boiling point
100–102 °C (at 0.04 Torr)
logP
1.59Crippen estimate
Polar surface area
36.3 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
3

Hazards

Warning
Flammable (GHS02)Irritant (GHS07)

Aggregated from 43 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, P501

Identifiers

CAS number
827614-69-7
SMILES
CCCn1cc(B2OC(C)(C)C(C)(C)O2)cn1
InChIKey
BKLGYJWLZWMIDO-UHFFFAOYSA-N
InChI
InChI=1S/C12H21BN2O2/c1-6-7-15-9-10(8-14-15)13-16-11(2,3)12(4,5)17-13/h8-9H,6-7H2,1-5H3

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Names and synonyms

5 names
  • 1-Propyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
  • 1H-Pyrazole, 1-propyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-
  • 1-Propyl-1H-pyrazole-4-boronic acid pinacol ester
  • 1-Propylpyrazole-4-boronic acid pinacol ester
  • 1-Propyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

Work with 1-Propyl-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 ester847818-70-673 % similar 1-Isobutyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole827614-66-463 % similar 1-Benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole761446-45-160 % similar Ethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole-1-acetate864754-16-557 % similar 1-Methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole761446-44-056 % similar 1-Cyclopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole1151802-22-055 % similar 1-Cyclobutyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole1002309-48-952 % similar 1-(Difluoromethyl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole1206640-82-551 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1,3,5-Trimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole844891-04-9

Elsewhere

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