4-bromo-1-(butan-2-yl)-1H-pyrazole

• ChemBase ID: 269203
• Molecular Formular: C7H11BrN2
• Molecular Mass: 203.07964
• Monoisotopic Mass: 202.01056036
• SMILES: n1(ncc(c1)Br)C(CC)C
• Canonical SMILES: CC(n1cc(cn1)Br)CC
• InChI: InChI=1S/C7H11BrN2/c1-3-6(2)10-5-7(8)4-9-10/h4-6H,3H2,1-2H3
• InChIKey: QBGURVIJWFJGNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-(butan-2-yl)-1H-pyrazole
• IUPAC Traditional name: 4-bromo-1-(sec-butyl)pyrazole
• Synonyms: 4-bromo-1-(butan-2-yl)-1H-pyrazole

Database IDs

• MDL Number: MFCD12824340
• PubChem SID: 164325113
• PubChem CID: 50987820

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4657419
• LogD (pH = 7.4): 2.4657636
• Log P: 2.4657638
• Molar Refractivity: 56.2756 cm^3
• Polarizability: 17.264101 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.58

Product Information

• Purity: 95%