1-[(4-bromothiophen-2-yl)methyl]-1H-pyrazol-5-amine

• ChemBase ID: 243626
• Molecular Formular: C8H8BrN3S
• Molecular Mass: 258.13822
• Monoisotopic Mass: 256.96223027
• SMILES: n1(c(ccn1)N)Cc1cc(cs1)Br
• Canonical SMILES: Brc1csc(c1)Cn1nccc1N
• InChI: InChI=1S/C8H8BrN3S/c9-6-3-7(13-5-6)4-12-8(10)1-2-11-12/h1-3,5H,4,10H2
• InChIKey: KOFJYJNUNPWSOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-bromothiophen-2-yl)methyl]-1H-pyrazol-5-amine
• IUPAC Traditional name: 2-[(4-bromothiophen-2-yl)methyl]pyrazol-3-amine
• Synonyms: 1-[(4-bromothien-2-yl)methyl]-1H-pyrazol-5-amine

Database IDs

• MDL Number: MFCD06378269
• PubChem SID: 164299536
• PubChem CID: 2526140

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.06424
• LogD (pH = 7.4): 2.0675359
• Log P: 2.067578
• Molar Refractivity: 68.0404 cm^3
• Polarizability: 21.212246 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.791

Product Information

• Purity: 95%