(5-nitro-1H-pyrazol-3-yl)methanol

• ChemBase ID: 43483
• Molecular Formular: C4H5N3O3
• Molecular Mass: 143.1008
• Monoisotopic Mass: 143.03309104
• SMILES: c1([N+](=O)[O-])cc(n[nH]1)CO
• Canonical SMILES: OCc1n[nH]c(c1)[N+](=O)[O-]
• InChI: InChI=1S/C4H5N3O3/c8-2-3-1-4(6-5-3)7(9)10/h1,8H,2H2,(H,5,6)
• InChIKey: KXBNQNCHAUDZRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-nitro-1H-pyrazol-3-yl)methanol
• IUPAC Traditional name: (5-nitro-1H-pyrazol-3-yl)methanol
• Synonyms: (5-Nitro-1H-pyrazol-3-yl)methanol

Database IDs

• CAS Number: 1000895-25-9
• MDL Number: MFCD12025912
• PubChem SID: 162048246
• PubChem CID: 45588258

CALCULATED PROPERTIES

• Acid pKa: 5.8936124
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.52227354
• LogD (pH = 7.4): -1.6473482
• Log P: -0.37917286
• Molar Refractivity: 32.6171 cm^3
• Polarizability: 11.702864 Å^3
• Polar Surface Area: 94.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 137 °C; 136-137°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%