3-Methoxy-1-methyl-1H-pyrazole-4-carboxylicacid | C6H7N2O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)MME6
FormulaC6H7N2O3
IUPAC InChI Key
VABYAAYEPSRUOM-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C6H8N2O3/c1-8-3-4(6(9)10)5(7-8)11-2/h3H,1-2H3,(H,9,10)
IUPAC Name
3-methoxy-1-methylpyrazole-4-carboxylic acid
Common Name3-Methoxy-1-methyl-1H-pyrazole-4-carboxylicacid
Canonical SMILES (Daylight)
COc1nn(cc1C(=O)O)C
Number of atoms18
Net Charge-1
Forcefieldmultiple
Molecule ID91564
ChemSpider ID14110034
ChEMBL ID 304586
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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Current Processing StateCompleted
Total Processing Time1 day, 11:53:01 (hh:mm:ss)

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