4-Bromo-1H-pyrazole-3-carbonitrile

C₄H₂BrN₃CAS 288246-16-2171.98 g/mol

Open in Covalent MOL file

Aryl halide Nitrile

Properties

Molecular formula: C₄H₂BrN₃
Molar mass: 171.98 g/mol
Exact mass: 170.9432 Da
logP: 1.04Crippen estimate
Polar surface area: 52.5 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 0

Hazards

Danger

H302 Harmful if swallowed97.5% of notifiers
H315 Causes skin irritation97.5% of notifiers
H318 Causes serious eye damage95% of notifiers
H335 May cause respiratory irritation97.5% of notifiers

Aggregated from 40 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+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

288246-16-2

SMILES

C1=NNC(=C1Br)C#N

InChIKey

ZXVFKQRZKKGVNJ-UHFFFAOYSA-N

InChI

InChI=1S/C4H2BrN3/c5-3-2-7-8-4(3)1-6/h2H,(H,7,8)

Weigh it out

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

Work with 4-Bromo-1H-pyrazole-3-carbonitrile

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

3-Amino-4-bromopyrazole16461-94-243 % similar 3,5-Dibromopyridine-4-carbonitrile870244-34-143 % similar 4,5-Dibromopyridazin-3-one5788-58-939 % similar 3-Iodo-1H-pyrazole-4-carbonitrile827316-44-939 % similar 3-Bromo-4-cyanopyridine13958-98-038 % similar 4-Bromo-3-pyridinecarbonitrile154237-70-438 % similar 2-Bromobenzonitrile2042-37-737 % similar 4-Bromo-1H-pyrazolo[3,4-C]pyridine1032943-43-335 % similar

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

Elsewhere

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