6-Chloro-N-(2-chlorobenzyl)-7-hydroxy-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide | C15H12Cl2N4O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)EW42
FormulaC15H12Cl2N4O2
IUPAC InChI Key
LKDOKSUNOCLTNE-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H13Cl2N4O2/c1-8-12(17)15(23)21-13(20-8)10(7-19-21)14(22)18-6-9-4-2-3-5-11(9)16/h2-5,7,10,23H,6H2,1H3,(H,18,22)
IUPAC Name
Common Name6-Chloro-N-(2-chlorobenzyl)-7-hydroxy-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
Canonical SMILES (Daylight)
OC1=C(Cl)C(=[N]=C2N1N=C[C@@H]2C(=O)NCc1c(Cl)cccc1)C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID323403
ChemSpider ID20454033
ChEMBL ID 1408678
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 Time14:03:38 (hh:mm:ss)

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