4-bromo-1-propyl-1H-pyrazole

• ChemBase ID: 31999
• Molecular Formular: C6H9BrN2
• Molecular Mass: 189.05306
• Monoisotopic Mass: 187.9949103
• SMILES: n1n(cc(c1)Br)CCC
• Canonical SMILES: CCCn1cc(cn1)Br
• InChI: InChI=1S/C6H9BrN2/c1-2-3-9-5-6(7)4-8-9/h4-5H,2-3H2,1H3
• InChIKey: AHMASWNKUPTGAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-propyl-1H-pyrazole
• IUPAC Traditional name: 4-bromo-1-propylpyrazole
• Synonyms: 4-Bromo-1-propyl-1H-pyrazole

Database IDs

• MDL Number: MFCD09972141
• PubChem SID: 160995306
• PubChem CID: 21859707

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0491652
• LogD (pH = 7.4): 2.0491886
• Log P: 2.0491889
• Molar Refractivity: 51.8568 cm^3
• Polarizability: 15.45864 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false