(5S)-5-(4-Chlorophenyl)-3-(4-fluorophenyl)-4,5-dihydro-1H-pyrazole-1-carbothioamide | C16H13ClFN3S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)MYLU
FormulaC16H13ClFN3S
IUPAC InChI Key
MRHSLKWFXGABPK-HNNXBMFYSA-N
IUPAC InChI
InChI=1S/C16H13ClFN3S/c17-12-5-1-11(2-6-12)15-9-14(20-21(15)16(19)22)10-3-7-13(18)8-4-10/h1-8,15H,9H2,(H2,19,22)/t15-/m0/s1
IUPAC Name
(5S)-5-(4-chlorophenyl)-3-(4-fluorophenyl)-4,5-dihydropyrazole-1-carbothioamide
Common Name(5S)-5-(4-Chlorophenyl)-3-(4-fluorophenyl)-4,5-dihydro-1H-pyrazole-1-carbothioamide
Canonical SMILES (Daylight)
Fc1ccc(cc1)C1=NN([C@@H](C1)c1ccc(cc1)Cl)C(=S)N
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID337962
ChemSpider ID9849123
ChEMBL ID 2096867
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking Files

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NMR Parameters

1H NMR Spectrum

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Topology History

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) 1000 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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

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Data

Current Processing StateCompleted
Total Processing Time1 day, 18:26:04 (hh:mm:ss)

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