C19H15Cl4N3O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)RNPR
FormulaC19H15Cl4N3O
IUPAC InChI Key
MUBQOAHMLCMRBN-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H15Cl4N3O/c1-25(2)18(27)8-12-10-26(13-4-6-15(21)17(23)9-13)24-19(12)11-3-5-14(20)16(22)7-11/h3-7,9-10H,8H2,1-2H3
IUPAC Name
2-[1,3-bis(3,4-dichlorophenyl)pyrazol-4-yl]-N,N-dimethylacetamide
Common Name
Canonical SMILES (Daylight)
O=C(N(C)C)Cc1cn(nc1c1ccc(c(c1)Cl)Cl)c1ccc(c(c1)Cl)Cl
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1402004
ChEMBL ID 328896
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 Time3:06:17 (hh:mm:ss)

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