C18H19ClN4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)43MM
FormulaC18H19ClN4
IUPAC InChI Key
UJBREZBVTYQLHJ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H19ClN4/c19-15-4-6-16(7-5-15)22-12-10-21(11-13-22)14-18-3-1-2-17-8-9-20-23(17)18/h1-9H,10-14H2
IUPAC Name
7-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]pyrazolo[5,1-f]pyridine
Common Name
Canonical SMILES (Daylight)
Clc1ccc(cc1)N1CCN(CC1)Cc1cccc2n1ncc2
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1402152
ChEMBL ID 88937
Visibility Public
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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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Current Processing StateCompleted
Total Processing Time2:09:57 (hh:mm:ss)

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