2-(4,5-dihydro-1H-pyrazol-1-yl)ethan-1-ol

• ChemBase ID: 58793
• Molecular Formular: C5H10N2O
• Molecular Mass: 114.1457
• Monoisotopic Mass: 114.07931295
• SMILES: C1C=NN(C1)CCO
• Canonical SMILES: OCCN1CCC=N1
• InChI: InChI=1S/C5H10N2O/c8-5-4-7-3-1-2-6-7/h2,8H,1,3-5H2
• InChIKey: BPUUSPXOKMMRFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4,5-dihydro-1H-pyrazol-1-yl)ethan-1-ol
• IUPAC Traditional name: 2-(4,5-dihydropyrazol-1-yl)ethanol
• Synonyms: 2-(4,5-Dihydro-1H-pyrazol-1-yl)ethanol

Database IDs

• CAS Number: 5677-75-8
• MDL Number: MFCD16556126
• PubChem SID: 162063556
• PubChem CID: 51072242

CALCULATED PROPERTIES

• Acid pKa: 15.526183
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2724288
• LogD (pH = 7.4): -1.2520326
• Log P: -1.2517662
• Molar Refractivity: 31.3014 cm^3
• Polarizability: 11.996161 Å^3
• Polar Surface Area: 35.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false