[5-(2-Hydroxyphenyl)-1H-pyrazol-4-yl](3-methylphenyl)methanone | C17H14N2O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)JUL7
FormulaC17H14N2O2
IUPAC InChI Key
ADEPDQWJRNHINN-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H14N2O2/c1-11-5-4-6-12(9-11)17(21)14-10-18-19-16(14)13-7-2-3-8-15(13)20/h2-10,20H,1H3,(H,18,19)
IUPAC Name
Common Name[5-(2-Hydroxyphenyl)-1H-pyrazol-4-yl](3-methylphenyl)methanone
Canonical SMILES (Daylight)
c1c(O)c(ccc1)c1c(c[nH]n1)C(=O)c1cccc(c1)C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID323624
ChemSpider ID21333478
ChEMBL ID 1414450
Visibility Public
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Format

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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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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 8:39:39 (hh:mm:ss)

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