C19H21N5O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)LTCK
FormulaC19H21N5O
IUPAC InChI Key
PVKUCTQVXRDGOY-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H21N5O/c1-19(2,3)15-13-17(24(23-15)14-9-5-4-6-10-14)22-18(25)21-16-11-7-8-12-20-16/h4-13H,1-3H3,(H2,21,22,25)
IUPAC Name
1-(5-tert-butyl-2-phenylpyrazol-3-yl)-3-pyridin-2-ylurea
Common Name
Canonical SMILES (Daylight)
O=C(Nc1cc(nn1c1ccccc1)C(C)(C)C)N[C]1=CC=CC=[N]=1
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID1907767
ChEMBL ID 313202
Visibility Public
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1H NMR Spectrum

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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 Time2:22:45 (hh:mm:ss)

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