4-bromo-1-[2-(pyrrolidin-1-yl)ethyl]-1H-pyrazole

• ChemBase ID: 270586
• Molecular Formular: C9H14BrN3
• Molecular Mass: 244.13156
• Monoisotopic Mass: 243.03710946
• SMILES: n1n(cc(c1)Br)CCN1CCCC1
• Canonical SMILES: Brc1cnn(c1)CCN1CCCC1
• InChI: InChI=1S/C9H14BrN3/c10-9-7-11-13(8-9)6-5-12-3-1-2-4-12/h7-8H,1-6H2
• InChIKey: VFWBITMEGMPKEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-[2-(pyrrolidin-1-yl)ethyl]-1H-pyrazole
• IUPAC Traditional name: 4-bromo-1-[2-(pyrrolidin-1-yl)ethyl]pyrazole
• Synonyms: 4-bromo-1-[2-(pyrrolidin-1-yl)ethyl]-1H-pyrazole

Database IDs

• MDL Number: MFCD12824343
• PubChem SID: 164326496
• PubChem CID: 50987372

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.41842896
• LogD (pH = 7.4): 1.2277186
• Log P: 1.5943005
• Molar Refractivity: 68.1443 cm^3
• Polarizability: 21.71734 Å^3
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.924

Product Information

• Purity: 95%