3-(4-methylpiperidin-4-yl)-1H-pyrazol-5-ol dihydrochloride

• ChemBase ID: 62846
• Molecular Formular: C9H17Cl2N3O
• Molecular Mass: 254.15678
• Monoisotopic Mass: 253.07486754
• SMILES: c1c(n[nH]c1O)C1(CCNCC1)C.Cl.Cl
• Canonical SMILES: CC1(CCNCC1)c1cc([nH]n1)O.Cl.Cl
• InChI: InChI=1S/C9H15N3O.2ClH/c1-9(2-4-10-5-3-9)7-6-8(13)12-11-7;;/h6,10H,2-5H2,1H3,(H2,11,12,13);2*1H
• InChIKey: YQMIZYYVOFRBKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methylpiperidin-4-yl)-1H-pyrazol-5-ol dihydrochloride
• IUPAC Traditional name: 5-(4-methylpiperidin-4-yl)-2H-pyrazol-3-ol dihydrochloride
• Synonyms: 5-(4-Methyl-piperidin-4-yl)-2H-pyrazol-3-ol dihydrochloride

Database IDs

• MDL Number: MFCD21606114
• PubChem SID: 162028585
• PubChem CID: 71298849

CALCULATED PROPERTIES

• Acid pKa: 4.911732
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.031477753
• LogD (pH = 7.4): 0.06543043
• Log P: 0.06399715
• Molar Refractivity: 50.5037 cm^3
• Polarizability: 19.51286 Å^3
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false