3-Cyano-2,7-dimethyl-N-phenylpyrazolo[1,5-a]pyrimidine-6-carboxamide | C16H13N5O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)MNR3
FormulaC16H13N5O
IUPAC InChI Key
LSBDHUUOQHUJRD-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H14N5O/c1-10-13(8-17)15-18-9-14(11(2)21(15)20-10)16(22)19-12-6-4-3-5-7-12/h3-7,9,13H,1-2H3,(H,19,22)
IUPAC Name
Common Name3-Cyano-2,7-dimethyl-N-phenylpyrazolo[1,5-a]pyrimidine-6-carboxamide
Canonical SMILES (Daylight)
N#C[C@@H]1C(=NN2C(=C(C=[N]=C12)C(=O)Nc1ccccc1)C)C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID328946
ChemSpider ID815626
ChEMBL ID 1575687
Visibility Public
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NMR Parameters

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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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2 days, 21:28:10 (hh:mm:ss)

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