C19H16ClF3N4O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)L5R9
FormulaC19H16ClF3N4O3
IUPAC InChI Key
SOINLPPCOULWLA-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H16ClF3N4O3/c1-29-14-6-12(15(30-2)5-10(14)20)25-18(28)13-8-17-24-11(9-3-4-9)7-16(19(21,22)23)27(17)26-13/h5-9H,3-4H2,1-2H3,(H,25,28)
IUPAC Name
N-(4-chloro-2,5-dimethoxyphenyl)-5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
Common Name
Canonical SMILES (Daylight)
COc1cc(Cl)c(cc1NC(=O)C1=NN2[C](=C1)=[N]=C(C=C2C(F)(F)F)C1CC1)OC
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID1937058
ChEMBL ID 1549137
Visibility Public
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NMR Parameters

1H NMR Spectrum

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Processing Information

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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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Current Processing StateCompleted
Total Processing Time3:54:04 (hh:mm:ss)

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