2-[4-(pyridin-4-yl)-5-(pyrrolidin-2-yl)-1H-pyrazol-1-yl]ethan-1-ol dihydrochloride

• ChemBase ID: 62281
• Molecular Formular: C14H20Cl2N4O
• Molecular Mass: 331.2408
• Monoisotopic Mass: 330.10141664
• SMILES: c1(c(cnn1CCO)c1ccncc1)C1NCCC1.Cl.Cl
• Canonical SMILES: OCCn1ncc(c1C1CCCN1)c1ccncc1.Cl.Cl
• InChI: InChI=1S/C14H18N4O.2ClH/c19-9-8-18-14(13-2-1-5-16-13)12(10-17-18)11-3-6-15-7-4-11;;/h3-4,6-7,10,13,16,19H,1-2,5,8-9H2;2*1H
• InChIKey: WPCYVEXAEMKVQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(pyridin-4-yl)-5-(pyrrolidin-2-yl)-1H-pyrazol-1-yl]ethan-1-ol dihydrochloride
• IUPAC Traditional name: 2-[4-(pyridin-4-yl)-5-(pyrrolidin-2-yl)pyrazol-1-yl]ethanol dihydrochloride
• Synonyms: 2-(4-Pyridin-4-yl-5-pyrrolidin-2-yl-pyrazol-1-yl)-ethanol dihydrochloride

Database IDs

• MDL Number: MFCD21605888
• PubChem SID: 162028020
• PubChem CID: 71298638

CALCULATED PROPERTIES

• Acid pKa: 15.395313
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.160928
• LogD (pH = 7.4): -2.4618752
• Log P: 0.084471285
• Molar Refractivity: 84.5697 cm^3
• Polarizability: 29.577858 Å^3
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false