4-[(3,5-Dimethyl-1H-pyrazol-4-yl)sulfonyl]morpholine | C9H15N3O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)UX50
FormulaC9H15N3O3S
IUPAC InChI Key
IBUIILNAJLHSRC-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C9H15N3O3S/c1-7-9(8(2)11-10-7)16(13,14)12-3-5-15-6-4-12/h3-6H2,1-2H3,(H,10,11)
IUPAC Name
4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]morpholine
Common Name4-[(3,5-Dimethyl-1H-pyrazol-4-yl)sulfonyl]morpholine
Canonical SMILES (Daylight)
Cc1[nH]nc(c1S(=O)(=O)N1CCOCC1)C
Number of atoms31
Net Charge0
Forcefieldmultiple
Molecule ID189552
ChemSpider ID2496347
ChEMBL ID 1730700
Visibility Public
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1H NMR Spectrum

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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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