C20H19N3O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)W0L3
FormulaC20H19N3O2
IUPAC InChI Key
CZARQTIMFKGVMI-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H19N3O2/c1-25-17-11-7-14(8-12-17)19-18(20(24)21-15-9-10-15)13-23(22-19)16-5-3-2-4-6-16/h2-8,11-13,15H,9-10H2,1H3,(H,21,24)
IUPAC Name
N-cyclopropyl-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
Common Name
Canonical SMILES (Daylight)
COc1ccc(cc1)c1nn(cc1C(=O)NC1CC1)c1ccccc1
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1805156
ChEMBL ID 1594108
Visibility Public
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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 Time4:38:06 (hh:mm:ss)

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