2-[4-(piperazin-1-ylmethyl)-1H-pyrazol-1-yl]ethan-1-ol

• ChemBase ID: 271359
• Molecular Formular: C10H18N4O
• Molecular Mass: 210.27612
• Monoisotopic Mass: 210.14806122
• SMILES: c1(cn(nc1)CCO)CN1CCNCC1
• Canonical SMILES: OCCn1ncc(c1)CN1CCNCC1
• InChI: InChI=1S/C10H18N4O/c15-6-5-14-9-10(7-12-14)8-13-3-1-11-2-4-13/h7,9,11,15H,1-6,8H2
• InChIKey: OTLSFXMQCYUEIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(piperazin-1-ylmethyl)-1H-pyrazol-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-(piperazin-1-ylmethyl)pyrazol-1-yl]ethanol
• Synonyms: 2-[4-(piperazin-1-ylmethyl)-1H-pyrazol-1-yl]ethan-1-ol

Database IDs

• MDL Number: MFCD19982334
• PubChem SID: 164327269
• PubChem CID: 54168674

CALCULATED PROPERTIES

• Molar Refractivity: 70.5518 cm^3
• Polarizability: 22.889421 Å^3
• Polar Surface Area: 53.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.397762
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.0197606
• LogD (pH = 7.4): -2.7000923
• Log P: -0.88352776

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.702

Product Information

• Purity: 95%