4-[5-(thiophen-2-yl)-1H-pyrazol-3-yl]piperidine

• ChemBase ID: 42588
• Molecular Formular: C12H15N3S
• Molecular Mass: 233.3326
• Monoisotopic Mass: 233.0986685
• SMILES: c1(cc(n[nH]1)C1CCNCC1)c1sccc1
• Canonical SMILES: N1CCC(CC1)c1n[nH]c(c1)c1cccs1
• InChI: InChI=1S/C12H15N3S/c1-2-12(16-7-1)11-8-10(14-15-11)9-3-5-13-6-4-9/h1-2,7-9,13H,3-6H2,(H,14,15)
• InChIKey: ALXWIACIUWFZGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(thiophen-2-yl)-1H-pyrazol-3-yl]piperidine
• IUPAC Traditional name: 4-[5-(thiophen-2-yl)-1H-pyrazol-3-yl]piperidine
• Synonyms: 4-[5-(2-Thienyl)-1H-pyrazol-3-yl]piperidine

Database IDs

• CAS Number: 321848-28-6
• MDL Number: MFCD00665137
• PubChem SID: 162047351
• PubChem CID: 2764508

CALCULATED PROPERTIES

• Acid pKa: 13.51745
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.3587223
• LogD (pH = 7.4): -0.6051853
• Log P: 1.8567524
• Molar Refractivity: 66.6721 cm^3
• Polarizability: 26.671124 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172 °C; 170-172°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%