2-[3-(1H-Pyrrol-1-yl)-2-thienyl]-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine | C16H8F6N4S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)TR79
FormulaC16H8F6N4S
IUPAC InChI Key
MXALSQFALDXYNM-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H8F6N4S/c17-15(18,19)11-8-12(16(20,21)22)26-13(23-11)7-9(24-26)14-10(3-6-27-14)25-4-1-2-5-25/h1-8H
IUPAC Name
2-(3-pyrrol-1-ylthiophen-2-yl)-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
Common Name2-[3-(1H-Pyrrol-1-yl)-2-thienyl]-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
Canonical SMILES (Daylight)
FC(C1=CC(=[N]=[C]2=CC(=NN12)c1sccc1n1cccc1)C(F)(F)F)(F)F
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID326186
ChemSpider ID3502098
ChEMBL ID 1489949
Visibility Public
Molecule Tags

Force Field Parameters

Molecular Dynamics (MD) Files

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X-Ray - Docking 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 Time2 days, 12:38:03 (hh:mm:ss)

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