4-(1H-pyrazol-1-ylmethyl)piperidine

• ChemBase ID: 115986
• Molecular Formular: C9H15N3
• Molecular Mass: 165.2355
• Monoisotopic Mass: 165.1265975
• SMILES: n1(nccc1)CC1CCNCC1
• Canonical SMILES: N1CCC(CC1)Cn1cccn1
• InChI: InChI=1S/C9H15N3/c1-4-11-12(7-1)8-9-2-5-10-6-3-9/h1,4,7,9-10H,2-3,5-6,8H2
• InChIKey: ZLTMCLFJUNUCHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-pyrazol-1-ylmethyl)piperidine
• IUPAC Traditional name: 4-(pyrazol-1-ylmethyl)piperidine
• Synonyms: 4-(1H-pyrazol-1-ylmethyl)piperidine; 4-(1H-pyrazol-1-ylmethyl)piperidine dihydrochloride

Database IDs

• CAS Number: 956075-57-3
• MDL Number: MFCD09864302
• PubChem SID: 162107036
• PubChem CID: 28063741

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.726142
• LogD (pH = 7.4): -2.266576
• Log P: 0.5054648
• Molar Refractivity: 59.9358 cm^3
• Polarizability: 18.90161 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45 - 47°C
• Partition Coefficient: 0.311
• Hydrophobicity(logP): 0.488

Product Information

• Purity: 95%; 95+%
• Salt Data: 2 HCl