3-Methyl-1-phenyl-1H-pyrazol-5-amine | C10H11N3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)T329
FormulaC10H11N3
IUPAC InChI Key
FMKMKBLHMONXJM-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C10H11N3/c1-8-7-10(11)13(12-8)9-5-3-2-4-6-9/h2-7H,11H2,1H3
IUPAC Name
5-methyl-2-phenylpyrazol-3-amine
Common Name3-Methyl-1-phenyl-1H-pyrazol-5-amine
Canonical SMILES (Daylight)
Cc1nn(c(c1)N)c1ccccc1
Number of atoms24
Net Charge0
Forcefieldmultiple
Molecule ID3737
ChemSpider ID63966
ChEMBL ID 1604278
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 days, 6:53:57 (hh:mm:ss)

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