3-Iodo-1H-pyrazole-4-carbonitrile

C₄H₂IN₃CAS 827316-44-9218.99 g/mol

Open in Covalent MOL file

Aryl halide Nitrile

Properties

Molecular formula: C₄H₂IN₃
Molar mass: 218.99 g/mol
Exact mass: 218.9293 Da
logP: 0.89Crippen estimate
Polar surface area: 52.5 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 0

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from the 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

827316-44-9

SMILES

C1=NNC(=C1C#N)I

InChIKey

JEISIEQLHQZCOF-UHFFFAOYSA-N

InChI

InChI=1S/C4H2IN3/c5-4-3(1-6)2-7-8-4/h2H,(H,7,8)

Weigh it out

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

Work with 3-Iodo-1H-pyrazole-4-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

1H-Indazole-4-carbonitrile861340-10-543 % similar 4-Fluoro-1H-indazole-5-carbonitrile473416-81-839 % similar 4-Bromo-1H-pyrazole-3-carbonitrile288246-16-239 % similar 2-Iodobenzonitrile4387-36-435 % similar 1H-Indazole-5-carbonitrile74626-47-435 % similar 2-Chloro-5-iodo-3-pyridinecarbonitrile766515-34-835 % similar 1,2,4,5-Benzenetetracarbonitrile712-74-335 % similar 1H-Pyrazole-4-carbonitrile31108-57-334 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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