3-Bromo-2,5-dimethyl-7,8-dihydro-6H-cyclopenta[e]pyrazolo[1,5-a]pyrimidine | C11H12BrN3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)NYHS
FormulaC11H12BrN3
IUPAC InChI Key
RQQUFUQEEADNCD-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C11H13BrN3/c1-6-8-4-3-5-9(8)15-11(13-6)10(12)7(2)14-15/h10H,3-5H2,1-2H3
IUPAC Name
Common Name3-Bromo-2,5-dimethyl-7,8-dihydro-6H-cyclopenta[e]pyrazolo[1,5-a]pyrimidine
Canonical SMILES (Daylight)
CC1=[N]=[C]2=C(Br)C(=NN2C2=C1CCC2)C
Number of atoms27
Net Charge0
Forcefieldmultiple
Molecule ID117926
ChemSpider ID1219454
ChEMBL ID 1309744
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 Time5:20:11 (hh:mm:ss)

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