1-(3-Bromophenyl)-3-methyl-1H-pyrazole-4-carbonitrile | C11H8BrN3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)70ZH
FormulaC11H8BrN3
IUPAC InChI Key
SSZIBWVSIMHGCU-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C11H8BrN3/c1-8-9(6-13)7-15(14-8)11-4-2-3-10(12)5-11/h2-5,7H,1H3
IUPAC Name
Common Name1-(3-Bromophenyl)-3-methyl-1H-pyrazole-4-carbonitrile
Canonical SMILES (Daylight)
N#Cc1cn(nc1C)c1cccc(c1)Br
Number of atoms23
Net Charge0
Forcefieldmultiple
Molecule ID63874
ChemSpider ID30839011
ChEMBL ID 2441488
Visibility Public
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1H NMR Spectrum

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Processing Information

QM Processing Stage

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
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Current Processing StateCompleted
Total Processing Time7 days, 11:42:03 (hh:mm:ss)

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