1-ethyl-4-nitroso-1H-pyrazol-5-amine hydrochloride

• ChemBase ID: 82008
• Molecular Formular: C5H9ClN4O
• Molecular Mass: 176.60416
• Monoisotopic Mass: 176.04648861
• SMILES: n1cc(c(n1CC)N)N=O.Cl
• Canonical SMILES: CCn1ncc(c1N)N=O.Cl
• InChI: InChI=1S/C5H8N4O.ClH/c1-2-9-5(6)4(8-10)3-7-9;/h3H,2,6H2,1H3;1H
• InChIKey: WORAXEULARWJBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4-nitroso-1H-pyrazol-5-amine hydrochloride
• IUPAC Traditional name: 2-ethyl-4-nitrosopyrazol-3-amine hydrochloride
• Synonyms: 1-ethyl-4-nitroso-1H-pyrazol-5-amine hydrochloride

Database IDs

• MDL Number: MFCD00830393
• PubChem SID: 162069127
• PubChem CID: 353773

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.74591166
• LogD (pH = 7.4): 0.745986
• Log P: 0.74598694
• Molar Refractivity: 49.2371 cm^3
• Polarizability: 12.979916 Å^3
• Polar Surface Area: 73.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true