C20H18N2OS | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)550A
FormulaC20H18N2OS
IUPAC InChI Key
FETQRPMUEGBANJ-IBGZPJMESA-N
IUPAC InChI
InChI=1S/C20H18N2OS/c1-23-17-11-9-15(10-12-17)19-14-18(20-8-5-13-24-20)21-22(19)16-6-3-2-4-7-16/h2-13,19H,14H2,1H3/t19-/m0/s1
IUPAC Name
(5S)-5-(4-methoxyphenyl)-1-phenyl-3-thiophen-2-yl-4,5-dihydropyrazole
Common Name
Canonical SMILES (Daylight)
COc1ccc(cc1)[C@@H]1CC(=NN1c1ccccc1)c1cccs1
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1575496
ChEMBL ID 1375375
Visibility Public
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Format

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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
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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time2:52:02 (hh:mm:ss)

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