N-(Pyrazolo[1,5-a]pyridin-2-yl)acetamide | C9H9N3O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)CKX7
FormulaC9H9N3O
IUPAC InChI Key
SVDMUWJUTICXSY-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C9H9N3O/c1-7(13)10-9-6-8-4-2-3-5-12(8)11-9/h2-6H,1H3,(H,10,11,13)
IUPAC Name
N-pyrazolo[1,5-a]pyridin-2-ylacetamide
Common NameN-(Pyrazolo[1,5-a]pyridin-2-yl)acetamide
Canonical SMILES (Daylight)
CC(=O)Nc1cc2n(n1)cccc2
Number of atoms22
Net Charge0
Forcefieldmultiple
Molecule ID57761
ChemSpider ID14154058
ChEMBL ID 1976872
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 Time1 day, 18:58:01 (hh:mm:ss)

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