3-[4-methyl-2-(piperidin-1-yl)pyrimidin-5-yl]-1H-pyrazol-5-ol

• ChemBase ID: 61150
• Molecular Formular: C13H17N5O
• Molecular Mass: 259.30698
• Monoisotopic Mass: 259.14331019
• SMILES: c1(nc(c(c2cc([nH]n2)O)cn1)C)N1CCCCC1
• Canonical SMILES: Cc1nc(ncc1c1n[nH]c(c1)O)N1CCCCC1
• InChI: InChI=1S/C13H17N5O/c1-9-10(11-7-12(19)17-16-11)8-14-13(15-9)18-5-3-2-4-6-18/h7-8H,2-6H2,1H3,(H2,16,17,19)
• InChIKey: XXCLYFQEEOYGOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-methyl-2-(piperidin-1-yl)pyrimidin-5-yl]-1H-pyrazol-5-ol
• IUPAC Traditional name: 5-[4-methyl-2-(piperidin-1-yl)pyrimidin-5-yl]-2H-pyrazol-3-ol
• Synonyms: 3-(4-Methyl-2-piperidin-1-ylpyrimidin-5-yl)-1H-pyrazol-5-ol

Database IDs

• MDL Number: MFCD19103633
• PubChem SID: 162026891
• PubChem CID: 56760901

CALCULATED PROPERTIES

• Acid pKa: 4.7538486
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1574533
• LogD (pH = 7.4): 0.17147966
• Log P: 1.8019526
• Molar Refractivity: 73.5162 cm^3
• Polarizability: 28.284754 Å^3
• Polar Surface Area: 77.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false