(5R)-N-(4-Cyano-1-methyl-1H-pyrazol-5-yl)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide | C15H11Cl2N5O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)TME5
FormulaC15H11Cl2N5O2
IUPAC InChI Key
BEGVJTKTZZFZEU-CYBMUJFWSA-N
IUPAC InChI
InChI=1S/C15H11Cl2N5O2/c1-22-14(9(6-18)7-19-22)20-15(23)13-5-12(21-24-13)8-2-3-10(16)11(17)4-8/h2-4,7,13H,5H2,1H3,(H,20,23)/t13-/m1/s1
IUPAC Name
(5R)-N-(4-cyano-2-methylpyrazol-3-yl)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
Common Name(5R)-N-(4-Cyano-1-methyl-1H-pyrazol-5-yl)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
Canonical SMILES (Daylight)
N#Cc1c(n(nc1)C)NC(=O)[C@@H]1ON=C(C1)c1ccc(c(c1)Cl)Cl
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID329367
ChemSpider ID932730
ChEMBL ID 1587673
Visibility Public
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1H NMR Spectrum

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Processing Information

QM Processing Stage

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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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Data

Current Processing StateCompleted
Total Processing Time2 days, 5:04:03 (hh:mm:ss)

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