N-[2-(Dimethylamino)ethyl]-1-methyl-5-nitro-1H-pyrazole-4-carboxamide | C9H16N5O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)I8P5
FormulaC9H16N5O3
IUPAC InChI Key
NDCWAXZZYPTOLY-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C9H16N5O3/c1-12(2)5-4-10-8(15)7-6-11-13(3)9(7)14(16)17/h6,12H,4-5H2,1-3H3,(H,10,15)
IUPAC Name
Common NameN-[2-(Dimethylamino)ethyl]-1-methyl-5-nitro-1H-pyrazole-4-carboxamide
Canonical SMILES (Daylight)
C[NH](CCNC(=O)c1cnn(c1N(=O)=O)C)C
Number of atoms33
Net Charge1
Forcefieldmultiple
Molecule ID220574
ChemSpider ID327441
ChEMBL ID 2008032
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
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Current Processing StateCompleted
Total Processing Time34 days, 22:59:59 (hh:mm:ss)

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