2-(1H-Pyrazol-1-yl)benzaldehyde | C10H8N2O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)PKW3
FormulaC10H8N2O
IUPAC InChI Key
KIGZYDJKBTYFBZ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C10H8N2O/c13-8-9-4-1-2-5-10(9)12-7-3-6-11-12/h1-8H
IUPAC Name
2-pyrazol-1-ylbenzaldehyde
Common Name2-(1H-Pyrazol-1-yl)benzaldehyde
Canonical SMILES (Daylight)
O=Cc1ccccc1n1cccn1
Number of atoms21
Net Charge0
Forcefieldmultiple
Molecule ID53578
ChemSpider ID836877
ChEMBL ID 1893464
Visibility Public
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Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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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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Current Processing StateCompleted
Total Processing Time5:38:28 (hh:mm:ss)

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