5-amino-1-(1,2,5-trimethylpiperidin-4-yl)-1H-pyrazol-3-ol

• ChemBase ID: 30386
• Molecular Formular: C11H20N4O
• Molecular Mass: 224.3027
• Monoisotopic Mass: 224.16371128
• SMILES: n1(c(cc(n1)O)N)C1CC(N(CC1C)C)C
• Canonical SMILES: CC1CN(C)C(CC1n1nc(cc1N)O)C
• InChI: InChI=1S/C11H20N4O/c1-7-6-14(3)8(2)4-9(7)15-10(12)5-11(16)13-15/h5,7-9H,4,6,12H2,1-3H3,(H,13,16)
• InChIKey: KERAHEXBXSFFAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-(1,2,5-trimethylpiperidin-4-yl)-1H-pyrazol-3-ol
• IUPAC Traditional name: 5-amino-1-(1,2,5-trimethylpiperidin-4-yl)pyrazol-3-ol
• Synonyms: 5-amino-1-(1,2,5-trimethylpiperidin-4-yl)-1H-pyrazol-3-ol; 5-Amino-1-(1,2,5-trimethyl-piperidin-4-yl)-1H-pyrazol-3-ol

Database IDs

• MDL Number: MFCD03665758
• PubChem SID: 160993693
• PubChem CID: 2771940

CALCULATED PROPERTIES

• Acid pKa: 8.369903
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3208442
• LogD (pH = 7.4): -0.7549688
• Log P: 0.05318974
• Molar Refractivity: 75.4958 cm^3
• Polarizability: 24.33029 Å^3
• Polar Surface Area: 67.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false