N-(4-Cyanophenyl)-2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)acetamide | C14H13N5O3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)1KAL
FormulaC14H13N5O3
IUPAC InChI Key
BYSUQZMRHNYJHP-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H13N5O3/c1-9-14(19(21)22)10(2)18(17-9)8-13(20)16-12-5-3-11(7-15)4-6-12/h3-6H,8H2,1-2H3,(H,16,20)
IUPAC Name
N-(4-cyanophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
Common NameN-(4-Cyanophenyl)-2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)acetamide
Canonical SMILES (Daylight)
Cc1c(N(=O)=O)c(n(n1)CC(=O)Nc1ccc(cc1)C#N)C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID320422
ChemSpider ID1672638
ChEMBL ID 1308572
Visibility Public
Molecule Tags

Force Field Parameters

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 Time13:59:01 (hh:mm:ss)

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

Calculated Solvation Free Energy

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