2-(3-nitro-1H-pyrazol-1-yl)ethan-1-ol

• ChemBase ID: 122255
• Molecular Formular: C5H7N3O3
• Molecular Mass: 157.12738
• Monoisotopic Mass: 157.0487411
• SMILES: c1([N+](=O)[O-])nn(cc1)CCO
• Canonical SMILES: [O-][N+](=O)c1ccn(n1)CCO
• InChI: InChI=1S/C5H7N3O3/c9-4-3-7-2-1-5(6-7)8(10)11/h1-2,9H,3-4H2
• InChIKey: ZNXOQNWQSFRXTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-nitro-1H-pyrazol-1-yl)ethan-1-ol
• IUPAC Traditional name: 2-(3-nitropyrazol-1-yl)ethanol
• Synonyms: 2-(3-nitro-1H-pyrazol-1-yl)ethanol

Database IDs

• PubChem SID: 162216608
• PubChem CID: 16394849

CALCULATED PROPERTIES

• Acid pKa: 15.389521
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.24544558
• LogD (pH = 7.4): 0.24544558
• Log P: 0.24544558
• Molar Refractivity: 48.8919 cm^3
• Polarizability: 13.436141 Å^3
• Polar Surface Area: 83.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true