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

• ChemBase ID: 42357
• Molecular Formular: C15H19N3O
• Molecular Mass: 257.33086
• Monoisotopic Mass: 257.15281224
• SMILES: n1[nH]c(cc1C1CCNCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1[nH]nc(c1)C1CCNCC1
• InChI: InChI=1S/C15H19N3O/c1-19-13-4-2-11(3-5-13)14-10-15(18-17-14)12-6-8-16-9-7-12/h2-5,10,12,16H,6-9H2,1H3,(H,17,18)
• InChIKey: COIYXFVVNCSMKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidine
• IUPAC Traditional name: 4-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidine
• Synonyms: Methyl 4-[3-(4-piperidinyl)-1H-pyrazol-5-yl]-phenyl ether; methyl 4-[3-(4-piperidinyl)-1H-pyrazol-5-yl]phenyl ether

Database IDs

• CAS Number: 103660-47-5
• MDL Number: MFCD00665098
• PubChem SID: 162047120
• PubChem CID: 1486801

CALCULATED PROPERTIES

• Acid pKa: 14.134472
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2940894
• LogD (pH = 7.4): -0.54416144
• Log P: 1.921933
• Molar Refractivity: 76.2454 cm^3
• Polarizability: 30.547247 Å^3
• Polar Surface Area: 49.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183 °C; 181-183°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%