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

• ChemBase ID: 124724
• Molecular Formular: C8H13BrN2
• Molecular Mass: 217.10622
• Monoisotopic Mass: 216.02621043
• SMILES: n1(nc(c(c1C)Br)C)C(C)C
• Canonical SMILES: Cc1nn(c(c1Br)C)C(C)C
• InChI: InChI=1S/C8H13BrN2/c1-5(2)11-7(4)8(9)6(3)10-11/h5H,1-4H3
• InChIKey: CXKZTTNVIBHWAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3,5-dimethyl-1-(propan-2-yl)-1H-pyrazole
• IUPAC Traditional name: 4-bromo-1-isopropyl-3,5-dimethylpyrazole
• Synonyms: 4-bromo-1-isopropyl-3,5-dimethyl-1H-pyrazole

Database IDs

• PubChem SID: 162219077
• PubChem CID: 51052065

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2734287
• LogD (pH = 7.4): 2.2741635
• Log P: 2.274173
• Molar Refractivity: 61.4928 cm^3
• Polarizability: 18.931963 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true