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

C16H11BrN2O2CAS 882697-00-9343.18 g/mol

Open in Covalent MOL file
OONNHBr
AcetalAryl halideEther

Properties

Molecular formula
C16H11BrN2O2
Molar mass
343.18 g/mol
Exact mass
342.0004 Da
logP
4.23Crippen estimate
Polar surface area
47.1 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

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 3,3''-Dibromo-1,1':3',1''-terphenyl95962-62-236 % similar 1,3,5-Tris(3-bromophenyl)benzene96761-85-235 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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