2-Naphthylmethyl4-methyl-1H-pyrazole-1-carboxylate | C16H14N2O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)NHRZ
FormulaC16H14N2O2
IUPAC InChI Key
JLNDBCHFOYXDQD-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H14N2O2/c1-12-9-17-18(10-12)16(19)20-11-13-6-7-14-4-2-3-5-15(14)8-13/h2-10H,11H2,1H3
IUPAC Name
Common Name2-Naphthylmethyl4-methyl-1H-pyrazole-1-carboxylate
Canonical SMILES (Daylight)
Cc1cnn(c1)C(=O)OCc1ccc2c(c1)cccc2
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID298879
ChemSpider ID58109960
ChEMBL ID 3318646
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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2 days, 0:36:12 (hh:mm:ss)

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