5-amino-1-(1-phenylpiperidin-4-yl)-1H-pyrazol-3-ol

• ChemBase ID: 15182
• Molecular Formular: C14H18N4O
• Molecular Mass: 258.31892
• Monoisotopic Mass: 258.14806122
• SMILES: n1(C2CCN(CC2)c2ccccc2)nc(cc1N)O
• Canonical SMILES: Oc1nn(c(c1)N)C1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C14H18N4O/c15-13-10-14(19)16-18(13)12-6-8-17(9-7-12)11-4-2-1-3-5-11/h1-5,10,12H,6-9,15H2,(H,16,19)
• InChIKey: XLQNVRSWDKZPER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-(1-phenylpiperidin-4-yl)-1H-pyrazol-3-ol
• IUPAC Traditional name: 5-amino-1-(1-phenylpiperidin-4-yl)pyrazol-3-ol
• Synonyms: 5-Amino-1-(1-phenyl-piperidin-4-yl)-1H-pyrazol-3-ol; 5-amino-1-(1-phenylpiperidin-4-yl)-1H-pyrazol-3-ol

Database IDs

• MDL Number: MFCD03848150
• PubChem SID: 160978489
• PubChem CID: 651535

CALCULATED PROPERTIES

• Acid pKa: 8.537525
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7149092
• LogD (pH = 7.4): 1.8379242
• Log P: 1.8702894
• Molar Refractivity: 87.1591 cm^3
• Polarizability: 28.00889 Å^3
• Polar Surface Area: 67.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false