1-methyl-3-(piperidin-2-yl)-1H-pyrazol-5-ol dihydrochloride

• ChemBase ID: 62883
• Molecular Formular: C9H17Cl2N3O
• Molecular Mass: 254.15678
• Monoisotopic Mass: 253.07486754
• SMILES: n1c(cc(n1C)O)C1NCCCC1.Cl.Cl
• Canonical SMILES: Cn1nc(cc1O)C1CCCCN1.Cl.Cl
• InChI: InChI=1S/C9H15N3O.2ClH/c1-12-9(13)6-8(11-12)7-4-2-3-5-10-7;;/h6-7,10,13H,2-5H2,1H3;2*1H
• InChIKey: RWKDSWYUHSBMAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16621927
• PubChem SID: 162028622
• PubChem CID: 71298879

CALCULATED PROPERTIES

• Acid pKa: 7.896502
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4580916
• LogD (pH = 7.4): 0.02578606
• Log P: -0.11835468
• Molar Refractivity: 60.8087 cm^3
• Polarizability: 19.50999 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false