(4-nitro-1H-pyrazol-1-yl)methanol

• ChemBase ID: 57182
• Molecular Formular: C4H5N3O3
• Molecular Mass: 143.1008
• Monoisotopic Mass: 143.03309104
• SMILES: c1(cnn(c1)CO)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cn(nc1)CO
• InChI: InChI=1S/C4H5N3O3/c8-3-6-2-4(1-5-6)7(9)10/h1-2,8H,3H2
• InChIKey: PTLSNHXQTWDNMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-nitro-1H-pyrazol-1-yl)methanol
• IUPAC Traditional name: (4-nitropyrazol-1-yl)methanol
• Synonyms: (4-Nitro-1H-pyrazol-1-yl)methanol

Database IDs

• MDL Number: MFCD05667115
• PubChem SID: 162061945
• PubChem CID: 7018545

CALCULATED PROPERTIES

• Acid pKa: 12.965519
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.23891173
• LogD (pH = 7.4): -0.2389122
• Log P: -0.238911
• Molar Refractivity: 43.3879 cm^3
• Polarizability: 11.700631 Å^3
• Polar Surface Area: 83.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false