3-(5-bromothiophen-2-yl)-1H-pyrazol-5-amine

• ChemBase ID: 261114
• Molecular Formular: C7H6BrN3S
• Molecular Mass: 244.11164
• Monoisotopic Mass: 242.94658021
• SMILES: c1(cc([nH]n1)N)c1sc(cc1)Br
• Canonical SMILES: Brc1ccc(s1)c1n[nH]c(c1)N
• InChI: InChI=1S/C7H6BrN3S/c8-6-2-1-5(12-6)4-3-7(9)11-10-4/h1-3H,(H3,9,10,11)
• InChIKey: IMSSZTMAIXSKJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02664296
• PubChem SID: 164317024
• PubChem CID: 3548292

CALCULATED PROPERTIES

• Acid pKa: 13.808333
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.281742
• LogD (pH = 7.4): 2.2827542
• Log P: 2.2827673
• Molar Refractivity: 52.1359 cm^3
• Polarizability: 20.750456 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C
• Hydrophobicity(logP): 2.737

Product Information

• Purity: 95%