4-bromo-1-butyl-1H-pyrazole

• ChemBase ID: 75822
• Molecular Formular: C7H11BrN2
• Molecular Mass: 203.07964
• Monoisotopic Mass: 202.01056036
• SMILES: n1cc(cn1CCCC)Br
• Canonical SMILES: CCCCn1cc(cn1)Br
• InChI: InChI=1S/C7H11BrN2/c1-2-3-4-10-6-7(8)5-9-10/h5-6H,2-4H2,1H3
• InChIKey: KUKZNMXVEOCKFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-butyl-1H-pyrazole
• IUPAC Traditional name: 4-bromo-1-butylpyrazole
• Synonyms: 4-Bromo-1-butyl-1H-pyrazole

Database IDs

• MDL Number: MFCD09801022
• PubChem SID: 162040740
• PubChem CID: 26370231

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4937341
• LogD (pH = 7.4): 2.4937572
• Log P: 2.4937575
• Molar Refractivity: 56.4578 cm^3
• Polarizability: 17.264244 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant