N-(2-Chloro-6-fluorobenzyl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide | C14H15ClFN3O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)A6DH
FormulaC14H15ClFN3O
IUPAC InChI Key
FIKKGBKRPQACIT-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H15ClFN3O/c1-8-10(9(2)19-18-8)6-14(20)17-7-11-12(15)4-3-5-13(11)16/h3-5H,6-7H2,1-2H3,(H,17,20)(H,18,19)
IUPAC Name
N-[(2-chloro-6-fluorophenyl)methyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide
Common NameN-(2-Chloro-6-fluorobenzyl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide
Canonical SMILES (Daylight)
O=C(Cc1c(C)n[nH]c1C)NCc1c(F)cccc1Cl
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID337919
ChemSpider ID28514291
ChEMBL ID 2094207
Visibility Public
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1H NMR Spectrum

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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) 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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Data

Current Processing StateCompleted
Total Processing Time1 day, 9:32:01 (hh:mm:ss)

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