C19H16Cl2FN3O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)K1XP
FormulaC19H16Cl2FN3O
IUPAC InChI Key
MMZDNNGBJIFNIA-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H16Cl2FN3O/c1-24(2)18(26)10-13-11-25(15-6-4-14(22)5-7-15)23-19(13)12-3-8-16(20)17(21)9-12/h3-9,11H,10H2,1-2H3
IUPAC Name
2-[3-(3,4-dichlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]-N,N-dimethylacetamide
Common Name
Canonical SMILES (Daylight)
Fc1ccc(cc1)n1nc(c(c1)CC(=O)N(C)C)c1ccc(c(c1)Cl)Cl
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1402018
ChEMBL ID 86792
Visibility Public
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1H NMR Spectrum

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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 Time1:31:57 (hh:mm:ss)

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