4-(propan-2-yl)-1H-pyrazol-1-ol

• ChemBase ID: 799890
• Molecular Formular: C6H10N2O
• Molecular Mass: 126.1564
• Monoisotopic Mass: 126.07931295
• SMILES: n1(ncc(c1)C(C)C)O
• Canonical SMILES: On1ncc(c1)C(C)C
• InChI: InChI=1S/C6H10N2O/c1-5(2)6-3-7-8(9)4-6/h3-5,9H,1-2H3
• InChIKey: DPUMMZUEKGYKKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(propan-2-yl)-1H-pyrazol-1-ol
• IUPAC Traditional name: 4-isopropylpyrazol-1-ol
• Synonyms: 4-isopropyl-1H-pyrazol-1-ol

Database IDs

• CAS Number: 1211594-50-1

CALCULATED PROPERTIES

• Acid pKa: 9.74106
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8501066
• LogD (pH = 7.4): 0.84816647
• Log P: 0.8501339
• Molar Refractivity: 46.0201 cm^3
• Polarizability: 13.201074 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%