4-Bromo-1-(oxan-2-yl)-1H-pyrazole

C₈H₁₁BrN₂OCAS 82099-98-7231.09 g/mol

Open in Covalent MOL file

Aryl halide Ether

Properties

Molecular formula: C₈H₁₁BrN₂O
Molar mass: 231.09 g/mol
Exact mass: 230.0055 Da
logP: 2.34Crippen estimate
Polar surface area: 27.1 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Warning

H302+H312+H332 Harmful if swallowed, in contact with skin or if inhaled33.3% of notifiers
H302 Harmful if swallowed66.7% of notifiers
H315 Causes skin irritation66.7% of notifiers
H319 Causes serious eye irritation66.7% of notifiers
H335 May cause respiratory irritation66.7% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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, P403+P233, P405, P501

Identifiers

CAS number

82099-98-7

SMILES

C1CCOC(C1)N2C=C(C=N2)Br

InChIKey

HDNCEUNJWJHWMO-UHFFFAOYSA-N

InChI

InChI=1S/C8H11BrN2O/c9-7-5-10-11(6-7)8-3-1-2-4-12-8/h5-6,8H,1-4H2

Weigh it out

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

Names and synonyms

1 names

4-Bromo-1-(tetrahydro-2H-pyran-2-yl)-1H-pyrazole

Work with 4-Bromo-1-(oxan-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-(2-Tetrahydropyranyl)-1H-pyrazole-4-boronic acid pinacol ester1003846-21-652 % similar 1-(Tetrahydro-2H-pyran-2-yl)-1H-pyrazole449758-17-249 % similar 1-(Tetrahydro-2H-pyran-2-yl)-1H-pyrazole-5-boronic acid pinacol ester903550-26-538 % similar 4-(4-Bromopyrazol-1-yl)piperidine-1-carboxylic acid tert-butyl ester877399-50-338 % similar 2-(4-Bromophenoxy)tetrahydro-2H-pyran36603-49-337 % similar 1-(Tetrahydro-2H-pyran-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-imidazole1029684-37-435 % similar 4-Bromo-1-methyl-1H-pyrazole15803-02-834 % similar 6-Chloro-9-(tetrahydro-2H-pyran-2-yl)-9H-purine7306-68-533 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

3-Bromo-1-(oxan-2-yl)-1H-pyrazole1044270-96-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook