2-{5-[3-(aminomethyl)phenyl]-4-(pyridin-4-yl)-1H-pyrazol-1-yl}ethan-1-ol

• ChemBase ID: 62297
• Molecular Formular: C17H18N4O
• Molecular Mass: 294.35102
• Monoisotopic Mass: 294.14806122
• SMILES: c1(c(cnn1CCO)c1ccncc1)c1cc(CN)ccc1
• Canonical SMILES: OCCn1ncc(c1c1cccc(c1)CN)c1ccncc1
• InChI: InChI=1S/C17H18N4O/c18-11-13-2-1-3-15(10-13)17-16(12-20-21(17)8-9-22)14-4-6-19-7-5-14/h1-7,10,12,22H,8-9,11,18H2
• InChIKey: XJSLWYHUHOBXCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[3-(aminomethyl)phenyl]-4-(pyridin-4-yl)-1H-pyrazol-1-yl}ethan-1-ol
• IUPAC Traditional name: 2-{5-[3-(aminomethyl)phenyl]-4-(pyridin-4-yl)pyrazol-1-yl}ethanol
• Synonyms: 2-[5-(3-Aminomethyl-phenyl)-4-pyridin-4-yl-pyrazol-1-yl]-ethanol

Database IDs

• MDL Number: MFCD21605896
• PubChem SID: 162028036
• PubChem CID: 66509291

CALCULATED PROPERTIES

• Acid pKa: 15.393988
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1708016
• LogD (pH = 7.4): -1.1468523
• Log P: 0.8335517
• Molar Refractivity: 97.7201 cm^3
• Polarizability: 35.80388 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