chempirical

tert-Butyl N-[(4-bromo-5-cyano-1-methyl-1H-pyrazol-3-yl)methyl]-N-methylcarbamate

C12H17BrN4O2CAS 1454848-24-8329.20 g/mol

Open in Covalent MOL file
OONNNBrN
Aryl halideCarbamateNitrile

Properties

Molecular formula
C12H17BrN4O2
Molar mass
329.20 g/mol
Exact mass
328.0535 Da
logP
2.42Crippen estimate
Polar surface area
71.2 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
2

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
1454848-24-8
SMILES
CC(C)(C)OC(=O)N(C)CC1=NN(C(=C1Br)C#N)C
InChIKey
XXLRKGVZBYVBNQ-UHFFFAOYSA-N
InChI
InChI=1S/C12H17BrN4O2/c1-12(2,3)19-11(18)16(4)7-8-10(13)9(6-14)17(5)15-8/h7H2,1-5H3

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Names and synonyms

1 names
  • tert-Butyl((4-bromo-5-cyano-1-methyl-1H-pyrazol-3-yl)methyl)(methyl)carbamate

Work with tert-Butyl N-[(4-bromo-5-cyano-1-methyl-1H-pyrazol-3-yl)methyl]-N-methylcarbamate

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

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

Elsewhere

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