3-Acetyl-1H-pyrazole-5-carboxylicacid | C6H6N2O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)IPXA
FormulaC6H6N2O3
IUPAC InChI Key
HFBWRCZRDIVAMQ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C6H6N2O3/c1-3(9)4-2-5(6(10)11)8-7-4/h2H,1H3,(H,7,8)(H,10,11)
IUPAC Name
5-acetyl-2H-pyrazole-3-carboxylic acid
Common Name3-Acetyl-1H-pyrazole-5-carboxylicacid
Canonical SMILES (Daylight)
CC(=O)c1n[nH]c(c1)C(=O)O
Number of atoms17
Net Charge0
Forcefieldmultiple
Molecule ID43461
ChemSpider ID14200536
ChEMBL ID 391390
Visibility Public
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Molecular Dynamics (MD) Files

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NMR Parameters

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 Time17 days, 19:55:16 (hh:mm:ss)

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