4-(1-Ethyl-1H-imidazo[4,5-c]pyridin-2-yl)-3-methyl-1H-pyrazol-5-amine | C12H14N6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)T9P6
FormulaC12H14N6
IUPAC InChI Key
USQOEHXTPVWMTN-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12H14N6/c1-3-18-9-4-5-14-6-8(9)15-12(18)10-7(2)16-17-11(10)13/h4-6H,3H2,1-2H3,(H3,13,16,17)
IUPAC Name
Common Name4-(1-Ethyl-1H-imidazo[4,5-c]pyridin-2-yl)-3-methyl-1H-pyrazol-5-amine
Canonical SMILES (Daylight)
CCN1C(=[N]=[C]2=[CH]=[N]=CC=C12)c1c(N)[nH]nc1C
Number of atoms32
Net Charge0
Forcefieldmultiple
Molecule ID203109
ChemSpider ID23256005
ChEMBL ID 361678
Visibility Public
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Format

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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 Time34 days, 22:59:59 (hh:mm:ss)

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