1-methyl-3-(piperidin-4-yl)-1H-pyrazol-5-ol

• ChemBase ID: 281468
• Molecular Formular: C9H15N3O
• Molecular Mass: 181.2349
• Monoisotopic Mass: 181.12151212
• SMILES: n1n(c(cc1C1CCNCC1)O)C
• Canonical SMILES: Oc1cc(nn1C)C1CCNCC1
• InChI: InChI=1S/C9H15N3O/c1-12-9(13)6-8(11-12)7-2-4-10-5-3-7/h6-7,10,13H,2-5H2,1H3
• InChIKey: VWRAHSKARZBQOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12913256
• PubChem SID: 180666999
• PubChem CID: 45792609

CALCULATED PROPERTIES

• Acid pKa: 7.010272
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.641232
• LogD (pH = 7.4): -0.2949016
• Log P: -0.1920968
• Molar Refractivity: 61.2187 cm^3
• Polarizability: 19.433962 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.039

Product Information

• Purity: 95%