3-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidine

• ChemBase ID: 236949
• Molecular Formular: C11H19N3
• Molecular Mass: 193.28866
• Monoisotopic Mass: 193.15789762
• SMILES: n1[nH]c(cc1C(C)C)C1CNCCC1
• Canonical SMILES: CC(c1n[nH]c(c1)C1CCCNC1)C
• InChI: InChI=1S/C11H19N3/c1-8(2)10-6-11(14-13-10)9-4-3-5-12-7-9/h6,8-9,12H,3-5,7H2,1-2H3,(H,13,14)
• InChIKey: GYWURNRSYQPZNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidine
• IUPAC Traditional name: 3-(5-isopropyl-2H-pyrazol-3-yl)piperidine
• Synonyms: 3-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidine

Database IDs

• MDL Number: MFCD22196639
• PubChem SID: 164292859
• PubChem CID: 71695345

CALCULATED PROPERTIES

• Acid pKa: 14.967172
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.5683262
• LogD (pH = 7.4): -0.7308338
• Log P: 1.6409911
• Molar Refractivity: 58.815 cm^3
• Polarizability: 22.507074 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.559

Product Information

• Purity: 95%