4-(4-Chlorophenoxy)-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxamide | C15H12ClN4O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)AYUH
FormulaC15H12ClN4O2
IUPAC InChI Key
SJZZXLIAMAIGRA-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H13ClN4O2/c1-8-12-13(22-10-5-3-9(16)4-6-10)11(14(17)21)7-18-15(12)20(2)19-8/h3-7H,1-2H3,(H2,17,21)
IUPAC Name
Common Name4-(4-Chlorophenoxy)-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
Canonical SMILES (Daylight)
Clc1ccc(cc1)Oc1c(cnc2c1c(C)nn2C)C(=O)N
Number of atoms34
Net Charge-1
Forcefieldmultiple
Molecule ID326452
ChemSpider ID2099328
ChEMBL ID 1497884
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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 Time6 days, 12:14:59 (hh:mm:ss)

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