3-(1,3-Benzodioxol-5-yl)-5-(3-bromophenyl)-1H-pyrazole

C₁₆H₁₁BrN₂O₂CAS 882697-00-9343.18 g/mol

Open in Covalent MOL file

Acetal Aryl halide Ether

Properties

Molecular formula: C₁₆H₁₁BrN₂O₂
Molar mass: 343.18 g/mol
Exact mass: 342.0004 Da
logP: 4.23Crippen estimate
Polar surface area: 47.1 Å²
H-bond donors / acceptors: 1 / 3
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

882697-00-9

SMILES

C1OC2=C(O1)C=C(C=C2)C3=CC(=NN3)C4=CC(=CC=C4)Br

InChIKey

RCQIIBJSUWYYFU-UHFFFAOYSA-N

InChI

InChI=1S/C16H11BrN2O2/c17-12-3-1-2-10(6-12)13-8-14(19-18-13)11-4-5-15-16(7-11)21-9-20-15/h1-8H,9H2,(H,18,19)

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Names and synonyms

1 names

Emrusolmin

Work with 3-(1,3-Benzodioxol-5-yl)-5-(3-bromophenyl)-1H-pyrazole

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

5-Bromo-1,3-benzodioxole2635-13-445 % similar 2-(3-Bromophenyl)pyridine4373-60-838 % similar 4-(3-Bromophenyl)-2,6-diphenylpyrimidine864377-28-637 % similar 1-Bromo-3-(4-phenylphenyl)benzene1762-87-436 % similar 6-Bromo-1,4-benzodioxane52287-51-136 % similar 5-(3-Bromophenyl)-1H-1,2,3,4-tetrazole3440-99-136 % similar 3-Bromobiphenyl2113-57-734 % similar 3-Bromo-4'-chloro-1,1'-biphenyl164334-69-434 % similar

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

Elsewhere

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