3-(4-Chlorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-ol | C14H12ClN3O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)029P
FormulaC14H12ClN3O
IUPAC InChI Key
NTSKYBPQKHNJDX-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H13ClN3O/c1-8-7-12(19)18-14(16-8)13(9(2)17-18)10-3-5-11(15)6-4-10/h3-7,13,19H,1-2H3
IUPAC Name
Common Name3-(4-Chlorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-ol
Canonical SMILES (Daylight)
Clc1ccc(cc1)C1=[C]2=[N]=C(C)C=C(N2N=C1C)O
Number of atoms31
Net Charge0
Forcefieldmultiple
Molecule ID184622
ChemSpider ID18485878
ChEMBL ID 1336373
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 Time33 days, 15:54:53 (hh:mm:ss)

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