C17H18N6O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)Y6TA
FormulaC17H18N6O3
IUPAC InChI Key
OVGWIPFSQZEXCU-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H19N6O3/c1-11-8-12(2)22(19-11)9-13-4-6-14(7-5-13)18-17(24)16-15(23(25)26)10-21(3)20-16/h4-8,10H,9H2,1-3H3,(H,18,24)(H,25,26)
IUPAC Name
N-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1-methyl-4-nitropyrazole-3-carboxamide
Common Name
Canonical SMILES (Daylight)
Cc1nn(c(c1)C)Cc1ccc(cc1)NC(=O)c1nn(cc1[N+](=O)[O-])C
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1805212
ChEMBL ID 1595094
Visibility Public
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1H NMR Spectrum

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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 Time3:08:00 (hh:mm:ss)

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