chempirical

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

C4H2IN3CAS 827316-44-9218.99 g/mol

Open in Covalent MOL file
NNHNI
Aryl halideNitrile

Properties

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

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

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

PubChem CAS Common Chemistry NIST WebBook