N-{4-[(3-Methyl-1H-pyrazol-1-yl)carbonyl]phenylacetamide | C13H13N3O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)9WGG
FormulaC13H13N3O2
IUPAC InChI Key
UESFVOIMQABCRW-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H13N3O2/c1-9-7-8-16(15-9)13(18)11-3-5-12(6-4-11)14-10(2)17/h3-8H,1-2H3,(H,14,17)
IUPAC Name
N-[4-(3-methylpyrazole-1-carbonyl)phenyl]acetamide
Common NameN-{4-[(3-Methyl-1H-pyrazol-1-yl)carbonyl]phenylacetamide
Canonical SMILES (Daylight)
CC(=O)Nc1ccc(cc1)C(=O)n1ccc(n1)C
Number of atoms31
Net Charge0
Forcefieldmultiple
Molecule ID180694
ChemSpider ID727903
ChEMBL ID 245164
Visibility Public
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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 Time17 days, 23:17:16 (hh:mm:ss)

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