[(5R)-5-Hydroxy-3-methyl-5-(4-pyridinyl)-4,5-dihydro-1H-pyrazol-1-yl](4-pyridinyl)methanone | C15H14N4O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)LMK3
FormulaC15H14N4O2
IUPAC InChI Key
PJEBJEZGIIXLIO-OAHLLOKOSA-N
IUPAC InChI
InChI=1S/C15H14N4O2/c1-11-10-15(21,13-4-8-17-9-5-13)19(18-11)14(20)12-2-6-16-7-3-12/h2-9,21H,10H2,1H3/t15-/m1/s1
IUPAC Name
[(5R)-5-hydroxy-3-methyl-5-pyridin-4-yl-4H-pyrazol-1-yl]-pyridin-4-ylmethanone
Common Name[(5R)-5-Hydroxy-3-methyl-5-(4-pyridinyl)-4,5-dihydro-1H-pyrazol-1-yl](4-pyridinyl)methanone
Canonical SMILES (Daylight)
CC1=NN([C@](C1)(O)C1=CC=[N]=[CH]=C1)C(=O)C1=CC=[N]=[CH]=C1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID337970
ChemSpider ID672185
ChEMBL ID 2098111
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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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, 9:56:00 (hh:mm:ss)

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