2-(5-Methyl-3-nitro-1H-pyrazol-1-yl)-N-(3-methyl-2-pyridinyl)acetamide | C12H12N5O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)FTIU
FormulaC12H12N5O3
IUPAC InChI Key
VUEKFOYWKADNSY-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12H13N5O3/c1-8-4-3-5-13-12(8)14-11(18)7-16-9(2)6-10(15-16)17(19)20/h3-6H,7H2,1-2H3,(H,13,14,18)
IUPAC Name
2-(5-methyl-3-nitropyrazol-1-yl)-N-(3-methylpyridin-2-yl)acetamide
Common Name2-(5-Methyl-3-nitro-1H-pyrazol-1-yl)-N-(3-methyl-2-pyridinyl)acetamide
Canonical SMILES (Daylight)
O=C(Nc1ncccc1C)Cn1nc(cc1C)N(=O)=O
Number of atoms32
Net Charge-1
Forcefieldmultiple
Molecule ID243861
ChemSpider ID1056148
ChEMBL ID 1407331
Visibility Public
Molecule Tags

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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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Data

Current Processing StateCompleted
Total Processing Time34 days, 22:59:59 (hh:mm:ss)

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