Ethyl5-amino-1-(3-chlorophenyl)-1H-pyrazole-4-carboxylate | C12H12ClN3O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)VBYR
FormulaC12H12ClN3O2
IUPAC InChI Key
CQYOTMSWCKDYTD-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12H12ClN3O2/c1-2-18-12(17)10-7-15-16(11(10)14)9-5-3-4-8(13)6-9/h3-7H,2,14H2,1H3
IUPAC Name
ethyl 5-amino-1-(3-chlorophenyl)pyrazole-4-carboxylate
Common NameEthyl5-amino-1-(3-chlorophenyl)-1H-pyrazole-4-carboxylate
Canonical SMILES (Daylight)
CCOC(=O)c1cnn(c1N)c1cccc(c1)Cl
Number of atoms30
Net Charge0
Forcefieldmultiple
Molecule ID165762
ChemSpider ID662431
ChEMBL ID 1452615
Visibility Public
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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 Time2:55:42 (hh:mm:ss)

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