C20H14Cl2N4O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)L6YU
FormulaC20H14Cl2N4O2
IUPAC InChI Key
MKCVWMJJDXBMNQ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H14Cl2N4O2/c1-12-9-19(26(24-12)14-5-3-2-4-6-14)23-20(27)17-11-18(28-25-17)13-7-8-15(21)16(22)10-13/h2-11H,1H3,(H,23,27)
IUPAC Name
5-(3,4-dichlorophenyl)-N-(5-methyl-2-phenylpyrazol-3-yl)-1,2-oxazole-3-carboxamide
Common Name
Canonical SMILES (Daylight)
Cc1nn(c(c1)NC(=O)c1noc(c1)c1ccc(c(c1)Cl)Cl)c1ccccc1
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1575449
ChEMBL ID 1374530
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 Time5:52:08 (hh:mm:ss)

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