2-[4-Bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-(2-methoxyethyl)acetamide | C10H13BrF3N3O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)75SQ
FormulaC10H13BrF3N3O2
IUPAC InChI Key
IZAIAOUTIJPYCU-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C10H13BrF3N3O2/c1-6-8(11)9(10(12,13)14)16-17(6)5-7(18)15-3-4-19-2/h3-5H2,1-2H3,(H,15,18)
IUPAC Name
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-methoxyethyl)acetamide
Common Name2-[4-Bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-(2-methoxyethyl)acetamide
Canonical SMILES (Daylight)
COCCNC(=O)Cn1nc(c(c1C)Br)C(F)(F)F
Number of atoms32
Net Charge0
Forcefieldmultiple
Molecule ID211046
ChemSpider ID1450955
ChEMBL ID 1504883
Visibility Public
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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
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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 Time34 days, 22:59:59 (hh:mm:ss)

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