2-[3-(pyrrolidin-2-yl)-1H-pyrazol-5-yl]ethan-1-ol

• ChemBase ID: 63058
• Molecular Formular: C9H15N3O
• Molecular Mass: 181.2349
• Monoisotopic Mass: 181.12151212
• SMILES: n1c(cc([nH]1)CCO)C1NCCC1
• Canonical SMILES: OCCc1[nH]nc(c1)C1CCCN1
• InChI: InChI=1S/C9H15N3O/c13-5-3-7-6-9(12-11-7)8-2-1-4-10-8/h6,8,10,13H,1-5H2,(H,11,12)
• InChIKey: QNZVDMAUVMAQIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(pyrrolidin-2-yl)-1H-pyrazol-5-yl]ethan-1-ol
• IUPAC Traditional name: 2-[5-(pyrrolidin-2-yl)-2H-pyrazol-3-yl]ethanol
• Synonyms: 2-(5-Pyrrolidin-2-yl-2H-pyrazol-3-yl)-ethanol

Database IDs

• MDL Number: MFCD21606280
• PubChem SID: 162028797
• PubChem CID: 66509228

CALCULATED PROPERTIES

• Acid pKa: 14.196911
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -3.3889234
• LogD (pH = 7.4): -2.1408484
• Log P: -0.25238463
• Molar Refractivity: 51.3163 cm^3
• Polarizability: 19.523766 Å^3
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false