4-(4-iodo-1H-pyrazol-1-yl)piperidine

• ChemBase ID: 243565
• Molecular Formular: C8H12IN3
• Molecular Mass: 277.10545
• Monoisotopic Mass: 277.0075954
• SMILES: n1(ncc(c1)I)C1CCNCC1
• Canonical SMILES: Ic1cnn(c1)C1CCNCC1
• InChI: InChI=1S/C8H12IN3/c9-7-5-11-12(6-7)8-1-3-10-4-2-8/h5-6,8,10H,1-4H2
• InChIKey: GYYVRUODGBPRHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-iodo-1H-pyrazol-1-yl)piperidine
• IUPAC Traditional name: 4-(4-iodopyrazol-1-yl)piperidine
• Synonyms: 4-(4-iodo-1H-pyrazol-1-yl)piperidine

Database IDs

• MDL Number: MFCD16622252
• PubChem SID: 164299475
• PubChem CID: 53256681

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2505221
• LogD (pH = 7.4): -1.6346644
• Log P: 0.9738085
• Molar Refractivity: 68.4803 cm^3
• Polarizability: 22.260447 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.085

Product Information

• Purity: 95%