3-(4-bromophenyl)-4-ethyl-1H-pyrazol-5-amine

• ChemBase ID: 273533
• Molecular Formular: C11H12BrN3
• Molecular Mass: 266.13708
• Monoisotopic Mass: 265.0214594
• SMILES: c1(c(n[nH]c1N)c1ccc(cc1)Br)CC
• Canonical SMILES: CCc1c(N)[nH]nc1c1ccc(cc1)Br
• InChI: InChI=1S/C11H12BrN3/c1-2-9-10(14-15-11(9)13)7-3-5-8(12)6-4-7/h3-6H,2H2,1H3,(H3,13,14,15)
• InChIKey: REHUXXGDEDVTNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12115923
• PubChem SID: 164329443
• PubChem CID: 43670608

CALCULATED PROPERTIES

• Acid pKa: 15.426833
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.2917912
• LogD (pH = 7.4): 3.2975395
• Log P: 3.2976131
• Molar Refractivity: 65.7283 cm^3
• Polarizability: 25.508783 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96°C
• Hydrophobicity(logP): 3.306

Product Information

• Purity: 95%