2-Methyl-3-phenyl-8,9-dihydropyrazolo[5,1-c][1,2,4]benzotriazin-6(7H)-one | C16H14N4O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)T5YS
FormulaC16H14N4O
IUPAC InChI Key
BMCGHWXMUAFKLU-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H14N4O/c1-10-14(11-6-3-2-4-7-11)16-18-17-15-12(20(16)19-10)8-5-9-13(15)21/h2-4,6-7H,5,8-9H2,1H3
IUPAC Name
2-methyl-3-phenyl-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one
Common Name2-Methyl-3-phenyl-8,9-dihydropyrazolo[5,1-c][1,2,4]benzotriazin-6(7H)-one
Canonical SMILES (Daylight)
CC1=NN2[C](=C1c1ccccc1)=[N]=[N]=[C]1=C2CCCC1=O
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID337933
ChemSpider ID542079
ChEMBL ID 2094446
Visibility Public
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Force Field Parameters

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Topology History

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) 1000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
Non-Bonded Interactions Bonds Rule Based:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 9:26:28 (hh:mm:ss)

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