3-(2-aminoethyl)-1-methyl-1H-pyrazol-5-ol

• ChemBase ID: 243145
• Molecular Formular: C6H11N3O
• Molecular Mass: 141.17104
• Monoisotopic Mass: 141.09021199
• SMILES: c1(n(nc(c1)CCN)C)O
• Canonical SMILES: Cn1nc(cc1O)CCN
• InChI: InChI=1S/C6H11N3O/c1-9-6(10)4-5(8-9)2-3-7/h4,10H,2-3,7H2,1H3
• InChIKey: JERKQURQTSFRIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-aminoethyl)-1-methyl-1H-pyrazol-5-ol
• IUPAC Traditional name: 5-(2-aminoethyl)-2-methylpyrazol-3-ol
• Synonyms: 3-(2-aminoethyl)-1-methyl-1H-pyrazol-5-ol

Database IDs

• MDL Number: MFCD19213445
• PubChem SID: 164299055
• PubChem CID: 55285881

CALCULATED PROPERTIES

• Acid pKa: 6.996863
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.2110941
• LogD (pH = 7.4): -0.87441635
• Log P: -0.778726
• Molar Refractivity: 48.8462 cm^3
• Polarizability: 14.647795 Å^3
• Polar Surface Area: 64.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.88

Product Information

• Purity: 95%