1-(4-bromophenyl)-3,4-dimethyl-1H-pyrazol-5-amine

• ChemBase ID: 276819
• Molecular Formular: C11H12BrN3
• Molecular Mass: 266.13708
• Monoisotopic Mass: 265.0214594
• SMILES: n1(c(c(c(n1)C)C)N)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)n1nc(c(c1N)C)C
• InChI: InChI=1S/C11H12BrN3/c1-7-8(2)14-15(11(7)13)10-5-3-9(12)4-6-10/h3-6H,13H2,1-2H3
• InChIKey: JVEKVZDVCDFIOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromophenyl)-3,4-dimethyl-1H-pyrazol-5-amine
• IUPAC Traditional name: 2-(4-bromophenyl)-4,5-dimethylpyrazol-3-amine
• Synonyms: 1-(4-bromophenyl)-3,4-dimethyl-1H-pyrazol-5-amine

Database IDs

• MDL Number: MFCD16147155
• PubChem SID: 164332729
• PubChem CID: 54594361

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7219417
• LogD (pH = 7.4): 2.732833
• Log P: 2.7329736
• Molar Refractivity: 65.6289 cm^3
• Polarizability: 24.788267 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 133°C
• Hydrophobicity(logP): 2.907

Product Information

• Purity: 95%