C21H17F2N3O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)GE3D
FormulaC21H17F2N3O
IUPAC InChI Key
OPAGTDGCWAYCPX-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C21H17F2N3O/c1-13-9-19(27)25(12-15-5-3-6-16(22)10-15)21-20(13)14(2)24-26(21)18-8-4-7-17(23)11-18/h3-11H,12H2,1-2H3
IUPAC Name
1-(3-fluorophenyl)-7-[(3-fluorophenyl)methyl]-3,4-dimethylpyrazolo[4,5-e]pyridin-6-one
Common Name
Canonical SMILES (Daylight)
Fc1cccc(c1)Cn1c(=O)cc(c2c1n(nc2C)c1cccc(c1)F)C
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1805213
ChEMBL ID 1595156
Visibility Public
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1H NMR Spectrum

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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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Data

Current Processing StateCompleted
Total Processing Time3:14:00 (hh:mm:ss)

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