3-Phenylpropyl4-methyl-1H-pyrazole-1-carboxylate | C14H16N2O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)6L1X
FormulaC14H16N2O2
IUPAC InChI Key
FXJZVIWXBJPYRE-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H16N2O2/c1-12-10-15-16(11-12)14(17)18-9-5-8-13-6-3-2-4-7-13/h2-4,6-7,10-11H,5,8-9H2,1H3
IUPAC Name
Common Name3-Phenylpropyl4-methyl-1H-pyrazole-1-carboxylate
Canonical SMILES (Daylight)
Cc1cnn(c1)C(=O)OCCCc1ccccc1
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID298877
ChemSpider ID58109776
ChEMBL ID 3318631
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 Time1 day, 18:36:15 (hh:mm:ss)

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