C17H17ClF4N4O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)B6LP
FormulaC17H17ClF4N4O
IUPAC InChI Key
HTYBEXPZARGDNU-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H17ClF4N4O/c1-11-15(18)16(17(20,21)22)23-26(11)10-14(27)25-8-6-24(7-9-25)13-4-2-12(19)3-5-13/h2-5H,6-10H2,1H3
IUPAC Name
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
Common Name
Canonical SMILES (Daylight)
Fc1ccc(cc1)N1CCN(CC1)C(=O)Cn1nc(c(c1C)Cl)C(F)(F)F
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1820079
ChEMBL ID 2322888
Visibility Public
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1H NMR Spectrum

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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 Time3:12:25 (hh:mm:ss)

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