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

• ChemBase ID: 122254
• Molecular Formular: C5H7N3O3
• Molecular Mass: 157.12738
• Monoisotopic Mass: 157.0487411
• SMILES: c1(nn(c(c1)C)CO)[N+](=O)[O-]
• Canonical SMILES: OCn1nc(cc1C)[N+](=O)[O-]
• InChI: InChI=1S/C5H7N3O3/c1-4-2-5(8(10)11)6-7(4)3-9/h2,9H,3H2,1H3
• InChIKey: TUOHZCIAVPSMBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216607
• PubChem CID: 7172182

CALCULATED PROPERTIES

• Polar Surface Area: 83.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 13.10499
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.55510783
• LogD (pH = 7.4): 0.555107
• Log P: 0.55510783
• Molar Refractivity: 48.8511 cm^3
• Polarizability: 13.436041 Å^3