2-(3-nitro-1H-pyrazol-1-yl)ethan-1-amine hydrochloride

• ChemBase ID: 160138
• Molecular Formular: C5H9ClN4O2
• Molecular Mass: 192.60356
• Monoisotopic Mass: 192.04140323
• SMILES: c1cn(nc1[N+](=O)[O-])CCN.Cl
• Canonical SMILES: [O-][N+](=O)c1ccn(n1)CCN.Cl
• InChI: InChI=1S/C5H8N4O2.ClH/c6-2-4-8-3-1-5(7-8)9(10)11;/h1,3H,2,4,6H2;1H
• InChIKey: JCQJYMDOUIIXPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-nitro-1H-pyrazol-1-yl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(3-nitropyrazol-1-yl)ethanamine hydrochloride
• Synonyms: 3-Nitro-1H-pyrazole-1-ethanamine Hydrochloride; 1-(2-Aminoethyl)-3-nitro-1H-pyrazole Hydrochloride

Database IDs

• PubChem SID: 162254273
• PubChem CID: 71313246

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.8615708
• LogD (pH = 7.4): -2.0353103
• Log P: 0.13856378
• Molar Refractivity: 50.5494 cm^3
• Polarizability: 14.256294 Å^3
• Polar Surface Area: 89.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A609460

Used in the preparation of pyrazole derivatives as glucokinase activators for the treatment of metabolic diseases and disorders.