2-{3-[3-(aminomethyl)phenyl]-4-(pyridin-4-yl)-1H-pyrazol-1-yl}ethan-1-ol dihydrochloride

• ChemBase ID: 62273
• Molecular Formular: C17H20Cl2N4O
• Molecular Mass: 367.2729
• Monoisotopic Mass: 366.10141664
• SMILES: c1(c(nn(c1)CCO)c1cc(CN)ccc1)c1ccncc1.Cl.Cl
• Canonical SMILES: OCCn1nc(c(c1)c1ccncc1)c1cccc(c1)CN.Cl.Cl
• InChI: InChI=1S/C17H18N4O.2ClH/c18-11-13-2-1-3-15(10-13)17-16(12-21(20-17)8-9-22)14-4-6-19-7-5-14;;/h1-7,10,12,22H,8-9,11,18H2;2*1H
• InChIKey: PEZGULXROVQCHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[3-(aminomethyl)phenyl]-4-(pyridin-4-yl)-1H-pyrazol-1-yl}ethan-1-ol dihydrochloride
• IUPAC Traditional name: 2-{3-[3-(aminomethyl)phenyl]-4-(pyridin-4-yl)pyrazol-1-yl}ethanol dihydrochloride
• Synonyms: 2-[3-(3-Aminomethyl-phenyl)-4-pyridin-4-yl-pyrazol-1-yl]-ethanol dihydrochloride

Database IDs

• MDL Number: MFCD21605884
• PubChem SID: 162028012
• PubChem CID: 71298633

CALCULATED PROPERTIES

• Acid pKa: 15.399989
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.695966
• LogD (pH = 7.4): -0.63211685
• Log P: 1.2994009
• Molar Refractivity: 97.4706 cm^3
• Polarizability: 35.81264 Å^3
• Polar Surface Area: 76.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false