4-bromo-3,5-dimethyl-1-propyl-1H-pyrazole

• ChemBase ID: 234993
• Molecular Formular: C8H13BrN2
• Molecular Mass: 217.10622
• Monoisotopic Mass: 216.02621043
• SMILES: n1n(c(c(c1C)Br)C)CCC
• Canonical SMILES: CCCn1nc(c(c1C)Br)C
• InChI: InChI=1S/C8H13BrN2/c1-4-5-11-7(3)8(9)6(2)10-11/h4-5H2,1-3H3
• InChIKey: DFWDLCVJEAGMET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3,5-dimethyl-1-propyl-1H-pyrazole
• IUPAC Traditional name: 4-bromo-3,5-dimethyl-1-propylpyrazole
• Synonyms: 4-bromo-3,5-dimethyl-1-propyl-1H-pyrazole

Database IDs

• MDL Number: MFCD16687034
• PubChem SID: 164290903
• PubChem CID: 21859703

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3793292
• LogD (pH = 7.4): 2.3801103
• Log P: 2.3801203
• Molar Refractivity: 61.598 cm^3
• Polarizability: 18.932089 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.809

Product Information

• Purity: 95%