2-(4-nitro-1H-pyrazol-1-yl)ethanimidamide hydrochloride

• ChemBase ID: 240956
• Molecular Formular: C5H8ClN5O2
• Molecular Mass: 205.60232
• Monoisotopic Mass: 205.0366522
• SMILES: c1([N+](=O)[O-])cn(nc1)CC(=N)N.Cl
• Canonical SMILES: [O-][N+](=O)c1cn(nc1)CC(=N)N.Cl
• InChI: InChI=1S/C5H7N5O2.ClH/c6-5(7)3-9-2-4(1-8-9)10(11)12;/h1-2H,3H2,(H3,6,7);1H
• InChIKey: NOSZXGQPQYWVLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-nitro-1H-pyrazol-1-yl)ethanimidamide hydrochloride
• IUPAC Traditional name: 2-(4-nitropyrazol-1-yl)ethanimidamide hydrochloride
• Synonyms: 2-(4-nitro-1H-pyrazol-1-yl)ethanimidamide hydrochloride

Database IDs

• MDL Number: MFCD22421790
• PubChem SID: 164296866
• PubChem CID: 71756668

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.3317873
• LogD (pH = 7.4): -3.2150702
• Log P: -0.91804105
• Molar Refractivity: 62.787 cm^3
• Polarizability: 14.729345 Å^3
• Polar Surface Area: 113.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.035

Product Information

• Purity: 95%