C19H16Cl2FN3O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)C81V
FormulaC19H16Cl2FN3O
IUPAC InChI Key
LHZIVWHQAGGWOE-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H16Cl2FN3O/c1-24(2)18(26)9-13-11-25(15-5-3-4-14(22)10-15)23-19(13)12-6-7-16(20)17(21)8-12/h3-8,10-11H,9H2,1-2H3
IUPAC Name
2-[3-(3,4-dichlorophenyl)-1-(3-fluorophenyl)pyrazol-4-yl]-N,N-dimethylacetamide
Common Name
Canonical SMILES (Daylight)
Fc1cccc(c1)n1cc(c(n1)c1ccc(c(c1)Cl)Cl)CC(=O)N(C)C
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1402015
ChEMBL ID 89584
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
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 Time2:41:55 (hh:mm:ss)

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