3-[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]-2-(methylsulfonyl)acrylonitrile | C14H13N3O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)1ROB
FormulaC14H13N3O3S
IUPAC InChI Key
KQIAXQAYDHHQQF-QPEQYQDCSA-N
IUPAC InChI
InChI=1S/C14H13N3O3S/c1-20-12-5-3-10(4-6-12)14-11(9-16-17-14)7-13(8-15)21(2,18)19/h3-7,9H,1-2H3,(H,16,17)/b13-7-
IUPAC Name
Common Name3-[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]-2-(methylsulfonyl)acrylonitrile
Canonical SMILES (Daylight)
N#C/C(=C/c1c[nH]nc1c1ccc(cc1)OC)/S(=O)(=O)C
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID298865
ChemSpider ID5300756
ChEMBL ID 3318346
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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 Time2 days, 1:06:13 (hh:mm:ss)

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