5-ethyl-1H-pyrazol-3-ol

• ChemBase ID: 60389
• Molecular Formular: C5H8N2O
• Molecular Mass: 112.12982
• Monoisotopic Mass: 112.06366289
• SMILES: n1[nH]c(cc1O)CC
• Canonical SMILES: CCc1cc(n[nH]1)O
• InChI: InChI=1S/C5H8N2O/c1-2-4-3-5(8)7-6-4/h3H,2H2,1H3,(H2,6,7,8)
• InChIKey: OBTFNIOWJJRVQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-1H-pyrazol-3-ol
• IUPAC Traditional name: 5-ethyl-1H-pyrazol-3-ol
• Synonyms: 5-Ethyl-1H-pyrazol-3-ol

Database IDs

• CAS Number: 35087-28-6
• MDL Number: MFCD20502883; MFCD03730222
• PubChem SID: 162026130
• PubChem CID: 4658963

CALCULATED PROPERTIES

• Acid pKa: 8.390786
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2898031
• LogD (pH = 7.4): 1.2490087
• Log P: 1.2904058
• Molar Refractivity: 31.7135 cm^3
• Polarizability: 11.363056 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false