4-tert-butyl-3-(hydroxymethyl)-1H-pyrazol-5-ol

• ChemBase ID: 806435
• Molecular Formular: C8H14N2O2
• Molecular Mass: 170.20896
• Monoisotopic Mass: 170.1055277
• SMILES: [nH]1nc(c(c1O)C(C)(C)C)CO
• Canonical SMILES: OCc1n[nH]c(c1C(C)(C)C)O
• InChI: InChI=1S/C8H14N2O2/c1-8(2,3)6-5(4-11)9-10-7(6)12/h11H,4H2,1-3H3,(H2,9,10,12)
• InChIKey: UJRKYOQHTFEVTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butyl-3-(hydroxymethyl)-1H-pyrazol-5-ol
• IUPAC Traditional name: 4-tert-butyl-5-(hydroxymethyl)-2H-pyrazol-3-ol
• Synonyms: 4-TERT-BUTYL-3-(HYDROXYMETHYL)-1H-PYRAZOL-5-OL

Database IDs

• CAS Number: 265643-77-4

CALCULATED PROPERTIES

• Acid pKa: 6.128798
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.83190584
• LogD (pH = 7.4): -0.27894872
• Log P: 0.9223339
• Molar Refractivity: 45.9392 cm^3
• Polarizability: 17.514645 Å^3
• Polar Surface Area: 69.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%