(E)-1-(4-Chlorophenyl)-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)methanimine | C17H14ClN3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ANLD
FormulaC17H14ClN3
IUPAC InChI Key
KCSUMEWPPHIEJL-XDHOZWIPSA-N
IUPAC InChI
InChI=1S/C17H14ClN3/c1-13-11-17(19-12-14-7-9-15(18)10-8-14)21(20-13)16-5-3-2-4-6-16/h2-12H,1H3/b19-12+
IUPAC Name
1-(4-chlorophenyl)-N-(5-methyl-2-phenylpyrazol-3-yl)methanimine
Common Name(E)-1-(4-Chlorophenyl)-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)methanimine
Canonical SMILES (Daylight)
Clc1ccc(cc1)/C=N/c1cc(nn1c1ccccc1)C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID335745
ChemSpider ID7846874
ChEMBL ID 1981395
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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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 Time2 days, 19:25:10 (hh:mm:ss)

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