C19H18N4O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)QCTE
FormulaC19H18N4O3
IUPAC InChI Key
CIGMLVYLHMPYPW-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H19N4O3/c1-13-3-8-18(14(2)9-13)21-19(24)16-6-4-15(5-7-16)11-22-12-17(10-20-22)23(25)26/h3-10,12H,11H2,1-2H3,(H,21,24)(H,25,26)
IUPAC Name
N-(2,4-dimethylphenyl)-4-[(4-nitropyrazol-1-yl)methyl]benzamide
Common Name
Canonical SMILES (Daylight)
Cc1ccc(c(c1)C)NC(=O)c1ccc(cc1)Cn1ncc(c1)[N+](=O)[O-]
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1805227
ChEMBL ID 1595455
Visibility Public
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NMR Parameters

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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time4:02:04 (hh:mm:ss)

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