N-(2-Chloro-5-fluorobenzyl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide | C14H15ClFN3O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)MU4V
FormulaC14H15ClFN3O
IUPAC InChI Key
WUPMBFQJRDOFEY-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H15ClFN3O/c1-8-12(9(2)19-18-8)6-14(20)17-7-10-5-11(16)3-4-13(10)15/h3-5H,6-7H2,1-2H3,(H,17,20)(H,18,19)
IUPAC Name
N-[(2-chloro-5-fluorophenyl)methyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide
Common NameN-(2-Chloro-5-fluorobenzyl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide
Canonical SMILES (Daylight)
O=C(Cc1c(C)n[nH]c1C)NCc1cc(F)ccc1Cl
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID337918
ChemSpider ID28516224
ChEMBL ID 2094203
Visibility Public
Molecule Tags

Force Field Parameters

Molecular Dynamics (MD) 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, 12:26:12 (hh:mm:ss)

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