(1R,2R,3S)-3-(4-Methylphenyl)tetrahydro-1H,5H-pyrazolo[1,2-a]pyrazole-1,2-dicarbonitrile | C15H16N4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)RG7K
FormulaC15H16N4
IUPAC InChI Key
LAPCIVNYLSDPGY-SOUVJXGZSA-N
IUPAC InChI
InChI=1S/C15H16N4/c1-11-3-5-12(6-4-11)15-13(9-16)14(10-17)18-7-2-8-19(15)18/h3-6,13-15H,2,7-8H2,1H3/t13-,14-,15+/m0/s1
IUPAC Name
(1S,2R,3R)-1-(4-methylphenyl)-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-2,3-dicarbonitrile
Common Name(1R,2R,3S)-3-(4-Methylphenyl)tetrahydro-1H,5H-pyrazolo[1,2-a]pyrazole-1,2-dicarbonitrile
Canonical SMILES (Daylight)
N#C[C@H]1[C@H](C#N)N2N([C@@H]1c1ccc(cc1)C)CCC2
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID329403
ChemSpider ID1068069
ChEMBL ID 1588376
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, 23:14:13 (hh:mm:ss)

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