4-Bromo-1-ethyl-1H-pyrazole-3-carbohydrazide | C6H9BrN4O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)J6ZT
FormulaC6H9BrN4O
IUPAC InChI Key
WMUOIHRODFJQFW-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C6H9BrN4O/c1-2-11-3-4(7)5(10-11)6(12)9-8/h3H,2,8H2,1H3,(H,9,12)
IUPAC Name
4-bromo-1-ethylpyrazole-3-carbohydrazide
Common Name4-Bromo-1-ethyl-1H-pyrazole-3-carbohydrazide
Canonical SMILES (Daylight)
NNC(=O)c1nn(cc1Br)CC
Number of atoms21
Net Charge0
Forcefieldmultiple
Molecule ID53197
ChemSpider ID734631
ChEMBL ID 1559885
Visibility Public
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Processing Information

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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 Time3 days, 4:28:50 (hh:mm:ss)

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