2-(4-nitro-1H-pyrazol-1-yl)ethan-1-ol

• ChemBase ID: 180449
• Molecular Formular: C5H7N3O3
• Molecular Mass: 157.12738
• Monoisotopic Mass: 157.0487411
• SMILES: C(Cn1ncc(c1)[N+](=O)[O-])O
• Canonical SMILES: [O-][N+](=O)c1cn(nc1)CCO
• InChI: InChI=1S/C5H7N3O3/c9-2-1-7-4-5(3-6-7)8(10)11/h3-4,9H,1-2H2
• InChIKey: WHPWNPMESFLXQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-nitro-1H-pyrazol-1-yl)ethan-1-ol
• IUPAC Traditional name: 2-(4-nitropyrazol-1-yl)ethanol
• Synonyms: 2-(4-Nitro-pyrazol-1-yl)-ethanol

Database IDs

• CAS Number: 42027-81-6
• PubChem SID: 164236359
• PubChem CID: 162055

CALCULATED PROPERTIES

• Acid pKa: 15.387328
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3490132
• LogD (pH = 7.4): -0.34901196
• Log P: -0.34901196
• Molar Refractivity: 48.5784 cm^3
• Polarizability: 13.428047 Å^3
• Polar Surface Area: 83.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true