[5-Amino-1-(4-fluorophenyl)-1H-pyrazol-4-yl][3-(4-piperidinyloxy)phenyl]methanone | C21H21FN4O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)QTTF
FormulaC21H21FN4O2
IUPAC InChI Key
QKZZJXRGCHXIAI-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C21H21FN4O2/c22-15-4-6-16(7-5-15)26-21(23)19(13-25-26)20(27)14-2-1-3-18(12-14)28-17-8-10-24-11-9-17/h1-7,12-13,17,24H,8-11,23H2
IUPAC Name
[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-(3-piperidin-4-yloxyphenyl)methanone
Common Name[5-Amino-1-(4-fluorophenyl)-1H-pyrazol-4-yl][3-(4-piperidinyloxy)phenyl]methanone
Canonical SMILES (Daylight)
Fc1ccc(cc1)n1ncc(c1N)C(=O)c1cccc(c1)OC1CCNCC1
Number of atoms49
Net Charge0
Forcefieldmultiple
Molecule ID28887
ChemSpider ID4484324
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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
Non-Bonded Interactions Bonds Rule Based:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 20:35:20 (hh:mm:ss)

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