N-(2,5-Dichlorobenzyl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide | C14H15Cl2N3O | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)CL4R
FormulaC14H15Cl2N3O
IUPAC InChI Key
UCBYVPDYDHMQTJ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H15Cl2N3O/c1-8-12(9(2)19-18-8)6-14(20)17-7-10-5-11(15)3-4-13(10)16/h3-5H,6-7H2,1-2H3,(H,17,20)(H,18,19)
IUPAC Name
N-[(2,5-dichlorophenyl)methyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide
Common NameN-(2,5-Dichlorobenzyl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide
Canonical SMILES (Daylight)
O=C(Cc1c(C)n[nH]c1C)NCc1cc(Cl)ccc1Cl
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID337920
ChemSpider ID28514292
ChEMBL ID 2094208
Visibility Public
Molecule Tags

Force Field Parameters

Molecular Dynamics (MD) Files

Generating ...

X-Ray - Docking Files

Generating ...

NMR Parameters

1H NMR Spectrum

Generating ...

Topology History

Processing Information

QM Processing Stage

Click table to toggle details.

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.

Angles
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time1 day, 15:16:23 (hh:mm:ss)

ATB Pipeline Setting

Access to this feature is currently restricted

The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.

Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation