Methyl 4-bromo-1H-pyrazole-3-carboxylate

C₅H₅BrN₂O₂CAS 81190-89-8205.01 g/mol

Open in Covalent MOL file

Aryl halide Ester

Properties

Molecular formula: C₅H₅BrN₂O₂
Molar mass: 205.01 g/mol
Exact mass: 203.9534 Da
logP: 0.96Crippen estimate
Polar surface area: 55.0 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed66.7% of notifiers
H312 Harmful in contact with skin33.3% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled66.7% of notifiers
H335 May cause respiratory irritation100% 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

81190-89-8

SMILES

COC(=O)C1=C(C=NN1)Br

InChIKey

KWQDACZQHJCUNK-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

1 names

1H-Pyrazole-3-carboxylic acid, 4-bromo-, methyl ester

Work with Methyl 4-bromo-1H-pyrazole-3-carboxylate

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-3-carboxylicacid,4-amino-,methylester(9ci)360056-45-761 % similar Methyl 4-nitro-1H-pyrazole-5-carboxylate138786-86-454 % similar 6-Bromo-4-indazolecarboxylic acid methyl ester885518-49-048 % similar Methyl 3-bromoisonicotinate59786-31-148 % similar Methyl 2-bromobenzoate610-94-646 % similar Methyl 1H-indazole-6-carboxylate170487-40-845 % similar Methyl 1H-pyrazole-3-carboxylate15366-34-445 % similar Methyl 1,2,3-triazole-4-carboxylate4967-77-545 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Bromo-1-methyl-1H-pyrazole-3-carboxylic acid84547-86-4 5-Bromofuran-2-carbohydrazide89282-37-1

Elsewhere

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