(2E)-3-[3-(4-Chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-cyclopropylacrylamide | C16H13ClN4O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)G8HF
FormulaC16H13ClN4O
IUPAC InChI Key
RPFPIMXKLVGQNS-YRNVUSSQSA-N
IUPAC InChI
InChI=1S/C16H13ClN4O/c17-13-3-1-10(2-4-13)15-12(9-19-21-15)7-11(8-18)16(22)20-14-5-6-14/h1-4,7,9,14H,5-6H2,(H,19,21)(H,20,22)/b11-7+
IUPAC Name
3-[3-(4-chlorophenyl)-2H-pyrazol-4-yl]-2-cyano-N-cyclopropylprop-2-enamide (E)-3-[3-(4-chlorophenyl)-2H-pyrazol-4-yl]-2-cyano-N-cyclopropylprop-2-enamide
Common Name(2E)-3-[3-(4-Chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-cyclopropylacrylamide
Canonical SMILES (Daylight)
N#C/C(=C\c1cn[nH]c1c1ccc(Cl)cc1)/C(=O)NC1CC1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID329335
ChemSpider ID734660
ChEMBL ID 1586741
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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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) 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 Time1 day, 21:28:07 (hh:mm:ss)

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