4-bromo-3,5-dimethyl-1-(prop-2-en-1-yl)-1H-pyrazole

• ChemBase ID: 34900
• Molecular Formular: C8H11BrN2
• Molecular Mass: 215.09034
• Monoisotopic Mass: 214.01056036
• SMILES: n1n(c(c(c1C)Br)C)CC=C
• Canonical SMILES: C=CCn1nc(c(c1C)Br)C
• InChI: InChI=1S/C8H11BrN2/c1-4-5-11-7(3)8(9)6(2)10-11/h4H,1,5H2,2-3H3
• InChIKey: IXFANQSEPSHPIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3,5-dimethyl-1-(prop-2-en-1-yl)-1H-pyrazole
• IUPAC Traditional name: 4-bromo-3,5-dimethyl-1-(prop-2-en-1-yl)pyrazole
• Synonyms: 1-Allyl-4-bromo-3,5-dimethyl-1H-pyrazole

Database IDs

• CAS Number: 13369-76-1
• MDL Number: MFCD12027154
• PubChem SID: 160998207
• PubChem CID: 25219564

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2313163
• LogD (pH = 7.4): 2.2320306
• Log P: 2.23204
• Molar Refractivity: 61.4881 cm^3
• Polarizability: 18.752106 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