4-(2-bromophenyl)-1H-pyrazol-5-amine

• ChemBase ID: 273687
• Molecular Formular: C9H8BrN3
• Molecular Mass: 238.08392
• Monoisotopic Mass: 236.99015927
• SMILES: c1(c([nH]nc1)N)c1c(Br)cccc1
• Canonical SMILES: Brc1ccccc1c1cn[nH]c1N
• InChI: InChI=1S/C9H8BrN3/c10-8-4-2-1-3-6(8)7-5-12-13-9(7)11/h1-5H,(H3,11,12,13)
• InChIKey: HCJIHKIJPLXOHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06825379
• PubChem SID: 164329597
• PubChem CID: 42580033

CALCULATED PROPERTIES

• Acid pKa: 13.783275
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9516001
• LogD (pH = 7.4): 1.9537452
• Log P: 1.9537729
• Molar Refractivity: 56.4581 cm^3
• Polarizability: 21.928648 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 2.348

Product Information

• Purity: 95%