4-[(4-bromo-1H-pyrazol-1-yl)methyl]piperidine

• ChemBase ID: 242331
• Molecular Formular: C9H14BrN3
• Molecular Mass: 244.13156
• Monoisotopic Mass: 243.03710946
• SMILES: n1(ncc(c1)Br)CC1CCNCC1
• Canonical SMILES: Brc1cnn(c1)CC1CCNCC1
• InChI: InChI=1S/C9H14BrN3/c10-9-5-12-13(7-9)6-8-1-3-11-4-2-8/h5,7-8,11H,1-4,6H2
• InChIKey: CRIBHVKYODNAKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-bromo-1H-pyrazol-1-yl)methyl]piperidine
• IUPAC Traditional name: 4-[(4-bromopyrazol-1-yl)methyl]piperidine
• Synonyms: 4-[(4-bromo-1H-pyrazol-1-yl)methyl]piperidine

Database IDs

• MDL Number: MFCD16076003
• PubChem SID: 164298241
• PubChem CID: 61684007

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9572773
• LogD (pH = 7.4): -1.4978219
• Log P: 1.2742175
• Molar Refractivity: 67.5586 cm^3
• Polarizability: 21.717382 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.444

Product Information

• Purity: 95%