3-(hydroxymethyl)-1H-pyrazol-5-ol

• ChemBase ID: 806434
• Molecular Formular: C4H6N2O2
• Molecular Mass: 114.10264
• Monoisotopic Mass: 114.04292744
• SMILES: [nH]1nc(cc1O)CO
• Canonical SMILES: OCc1n[nH]c(c1)O
• InChI: InChI=1S/C4H6N2O2/c7-2-3-1-4(8)6-5-3/h1,7H,2H2,(H2,5,6,8)
• InChIKey: UAVGIEIWZYNZML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 70498-81-6

CALCULATED PROPERTIES

• Acid pKa: 4.742186
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.4151368
• LogD (pH = 7.4): -2.3933222
• Log P: -0.6227224
• Molar Refractivity: 27.2733 cm^3
• Polarizability: 10.293755 Å^3
• Polar Surface Area: 69.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%