3-(1H-pyrazol-1-ylmethyl)piperidine

• ChemBase ID: 62006
• Molecular Formular: C9H15N3
• Molecular Mass: 165.2355
• Monoisotopic Mass: 165.1265975
• SMILES: n1(nccc1)CC1CNCCC1
• Canonical SMILES: C1CCC(CN1)Cn1cccn1
• InChI: InChI=1S/C9H15N3/c1-3-9(7-10-4-1)8-12-6-2-5-11-12/h2,5-6,9-10H,1,3-4,7-8H2
• InChIKey: QLVBYKCAAHNALM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-pyrazol-1-ylmethyl)piperidine
• IUPAC Traditional name: 3-(pyrazol-1-ylmethyl)piperidine
• Synonyms: 3-Pyrazol-1-ylmethyl-piperidine

Database IDs

• MDL Number: MFCD15202327
• PubChem SID: 162027745
• PubChem CID: 56828879

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.6841497
• LogD (pH = 7.4): -2.21324
• Log P: 0.54702157
• Molar Refractivity: 59.837 cm^3
• Polarizability: 18.901608 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false