3-(4-Fluorophenyl)-2-(2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole | C17H14FN3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)Z5Z6
FormulaC17H14FN3
IUPAC InChI Key
ASRLFBGOPXVFBZ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H14FN3/c18-13-8-6-12(7-9-13)16-15-5-3-11-21(15)20-17(16)14-4-1-2-10-19-14/h1-2,4,6-10H,3,5,11H2
IUPAC Name
3-(4-fluorophenyl)-2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole
Common Name3-(4-Fluorophenyl)-2-(2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole
Canonical SMILES (Daylight)
Fc1ccc(cc1)c1c2CCCn2nc1[C]1=CC=CC=[N]=1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID309228
ChemSpider ID10749483
ChEMBL ID 120799
Visibility Public
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Force Field Parameters

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Topology History

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) 1000 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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

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Data

Current Processing StateCompleted
Total Processing Time7 days, 7:32:36 (hh:mm:ss)

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