N-(1-Methyl-4-oxo-6-phenyl-4,5-dihydro-1H-pyrazolo[4,3-c]pyridin-3-yl)acetamide | C15H14N4O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)Z6ZS
FormulaC15H14N4O2
IUPAC InChI Key
GKYGHUXOLPTNID-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H14N4O2/c1-9(20)16-14-13-12(19(2)18-14)8-11(17-15(13)21)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,17,21)(H,16,18,20)
IUPAC Name
Common NameN-(1-Methyl-4-oxo-6-phenyl-4,5-dihydro-1H-pyrazolo[4,3-c]pyridin-3-yl)acetamide
Canonical SMILES (Daylight)
CC(=O)Nc1c2c(n(n1)C)cc(c1ccccc1)[nH]c2=O
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID332788
ChemSpider ID26633224
ChEMBL ID 1813777
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Topology History

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
Non-Bonded Interactions Bonds Rule Based:

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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 9:40:05 (hh:mm:ss)

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