5-Bromo-1H-pyrazole-3-carboxylic acid

C4H3BrN2O2CAS 1328893-16-8190.98 g/mol

Open in Covalent MOL file
NHNOHOBr
Aryl halideCarboxylic acid

Properties

Molecular formula
C4H3BrN2O2
Molar mass
190.98 g/mol
Exact mass
189.9378 Da
logP
0.87Crippen estimate
Polar surface area
66.0 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
1328893-16-8
SMILES
C1=C(NN=C1C(=O)O)Br
InChIKey
OOKGNGYUNBYGEL-UHFFFAOYSA-N
InChI
InChI=1S/C4H3BrN2O2/c5-3-1-2(4(8)9)6-7-3/h1H,(H,6,7)(H,8,9)

Weigh it out

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Work with 5-Bromo-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

Pyrazole-3,5-dicarboxylic acid3112-31-060 % similar 5-Methyl-1H-pyrazole-3-carboxylic acid402-61-956 % similar 1H-Pyrazole-3,5-dicarboxylic acid monohydrate303180-11-255 % similar 3-Acetyl-1H-pyrazole-5-carboxylic acid1297537-45-151 % similar 5-(Propan-2-yl)-1H-pyrazole-3-carboxylic acid92933-47-651 % similar 5-Phenyl-1H-pyrazole-3-carboxylic acid1134-49-250 % similar 4-Bromo-2,6-pyridinedicarboxylic Acid162102-81-050 % similar 5-Nitro-3-pyrazolecarboxylic acid198348-89-950 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Bromopyridazine-3,6-diol15456-86-7 5-Bromo-4,6-dihydroxypyrimidine15726-38-2 5-Bromouracil51-20-7

Elsewhere

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