4-Cyclopropyl-8,10-dimethyl-2-(trifluoromethyl)pyrido[2',3':3,4]pyrazolo[1,5-a]pyrimidine | C15H13F3N4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)CY7I
FormulaC15H13F3N4
IUPAC InChI Key
PFIFCKASWWQCPU-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H14F3N4/c1-7-5-8(2)19-13-12(7)14-20-11(15(16,17)18)6-10(9-3-4-9)22(14)21-13/h5-6,9,12H,3-4H2,1-2H3
IUPAC Name
Common Name4-Cyclopropyl-8,10-dimethyl-2-(trifluoromethyl)pyrido[2',3':3,4]pyrazolo[1,5-a]pyrimidine
Canonical SMILES (Daylight)
CC1=[N]=[C]2=NN3C(=CC(=[N]=C3[C@H]2C(=C1)C)C(F)(F)F)C1CC1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID326165
ChemSpider ID2496640
ChEMBL ID 1489378
Visibility Public
Molecule Tags

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 Time1 day, 16:41:58 (hh:mm:ss)

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