3-(5-bromothiophen-2-yl)-1H-pyrazole

• ChemBase ID: 41197
• Molecular Formular: C7H5BrN2S
• Molecular Mass: 229.097
• Monoisotopic Mass: 227.93568117
• SMILES: c1(sc(cc1)Br)c1[nH]ncc1
• Canonical SMILES: Brc1ccc(s1)c1ccn[nH]1
• InChI: InChI=1S/C7H5BrN2S/c8-7-2-1-6(11-7)5-3-4-9-10-5/h1-4H,(H,9,10)
• InChIKey: RBOKZFIVGFLORX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-bromothiophen-2-yl)-1H-pyrazole; 5-(5-bromothiophen-2-yl)-1H-pyrazole
• IUPAC Traditional name: 3-(5-bromothiophen-2-yl)-1H-pyrazole; 3-(5-bromothiophen-2-yl)-2H-pyrazole
• Synonyms: 5-(5-Bromothien-2-yl)-1H-pyrazole; 3-(5-Bromo-2-thienyl)pyrazole; 5-(5-Bromo-2-thienyl)-1H-pyrazole; 3-(5-bromothiophen-2-yl)-1H-pyrazole

Database IDs

• CAS Number: 166196-67-4
• MDL Number: MFCD00111430; MFCD00120516
• PubChem SID: 162045960
• PubChem CID: 2735626

CALCULATED PROPERTIES

• Acid pKa: 14.346929
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0223675
• LogD (pH = 7.4): 3.0224016
• Log P: 3.022402
• Molar Refractivity: 48.1822 cm^3
• Polarizability: 19.584608 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 168 °C; 167-168°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%