3-Amino-1-methyl-6-(4-piperidinyl)-1,5-dihydro-4H-pyrazolo[4,3-c]pyridin-4-one | C12H17N5O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)7083
FormulaC12H17N5O
IUPAC InChI Key
QOTRZDIFOKHKRI-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12H17N5O/c1-17-9-6-8(7-2-4-14-5-3-7)15-12(18)10(9)11(13)16-17/h6-7,14H,2-5H2,1H3,(H2,13,16)(H,15,18)
IUPAC Name
Common Name3-Amino-1-methyl-6-(4-piperidinyl)-1,5-dihydro-4H-pyrazolo[4,3-c]pyridin-4-one
Canonical SMILES (Daylight)
O=c1[nH]c(cc2c1c(N)nn2C)C1CCNCC1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID332783
ChemSpider ID26633523
ChEMBL ID 1813626
Visibility Public
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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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Data

Current Processing StateCompleted
Total Processing Time1 day, 3:44:47 (hh:mm:ss)

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