4-bromo-3-{5-bromo-3,4-dimethylthieno[2,3-b]thiophen-2-yl}-1H-pyrazole

• ChemBase ID: 82631
• Molecular Formular: C11H8Br2N2S2
• Molecular Mass: 392.13262
• Monoisotopic Mass: 389.84956427
• SMILES: s1c2c(c(c1c1n[nH]cc1Br)C)c(c(s2)Br)C
• Canonical SMILES: Brc1c[nH]nc1c1sc2c(c1C)c(c(s2)Br)C
• InChI: InChI=1S/C11H8Br2N2S2/c1-4-7-5(2)10(13)17-11(7)16-9(4)8-6(12)3-14-15-8/h3H,1-2H3,(H,14,15)
• InChIKey: CNJQLVGPXUQVDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-{5-bromo-3,4-dimethylthieno[2,3-b]thiophen-2-yl}-1H-pyrazole
• IUPAC Traditional name: 4-bromo-3-{5-bromo-3,4-dimethylthieno[2,3-b]thiophen-2-yl}-1H-pyrazole
• Synonyms: 4-bromo-3-(5-bromo-3,4-dimethylthieno[2,3-b]thiophen-2-yl)-1H-pyrazole

Database IDs

• MDL Number: MFCD00108130
• PubChem SID: 162069750
• PubChem CID: 633773

CALCULATED PROPERTIES

• Acid pKa: 13.333295
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 6.049316
• LogD (pH = 7.4): 6.049325
• Log P: 6.049326
• Molar Refractivity: 78.152 cm^3
• Polarizability: 31.550377 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false