4-Bromo-1-methyl-1H-pyrazole-3-carboxylic acid

C₅H₅BrN₂O₂CAS 84547-86-4205.01 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid

Properties

Molecular formula: C₅H₅BrN₂O₂
Molar mass: 205.01 g/mol
Exact mass: 203.9534 Da
logP: 0.88Crippen estimate
Polar surface area: 55.1 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin50% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled50% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 2 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

84547-86-4

SMILES

CN1C=C(C(=N1)C(=O)O)Br

InChIKey

LEEPGDCCHVRYHK-UHFFFAOYSA-N

InChI

InChI=1S/C5H5BrN2O2/c1-8-2-3(6)4(7-8)5(9)10/h2H,1H3,(H,9,10)

Weigh it out

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

Work with 4-Bromo-1-methyl-1H-pyrazole-3-carboxylic acid

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

1H-Pyrazole-4-carboxylicacid,1,3-dimethyl-(9ci)78703-53-450 % similar 3-(Difluoromethyl)-1-methyl-1H-pyrazole-4-carboxylic acid176969-34-946 % similar 1-Methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid113100-53-145 % similar 1-Methyl-1H-pyrazole-3-carboxylic acid25016-20-045 % similar 3-Bromopyridine-2-carboxylic acid30683-23-945 % similar 1-Methyl-1H-pyrazole-4-carboxylic acid5952-92-145 % similar 5-Bromo-2-methylpyrimidine-4-carboxylic acid100707-39-944 % similar 3,5-Dibromo-4-methylbenzoic acid67973-32-442 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Methyl 4-bromo-1H-pyrazole-3-carboxylate81190-89-8 5-Bromofuran-2-carbohydrazide89282-37-1

Elsewhere

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