methyl 4-bromo-3-(5-bromothiophen-2-yl)-1H-pyrazole-5-carboxylate

• ChemBase ID: 114979
• Molecular Formular: C9H6Br2N2O2S
• Molecular Mass: 366.02914
• Monoisotopic Mass: 363.85167244
• SMILES: c1(c(c([nH]n1)C(=O)OC)Br)c1sc(cc1)Br
• Canonical SMILES: COC(=O)c1[nH]nc(c1Br)c1ccc(s1)Br
• InChI: InChI=1S/C9H6Br2N2O2S/c1-15-9(14)8-6(11)7(12-13-8)4-2-3-5(10)16-4/h2-3H,1H3,(H,12,13)
• InChIKey: JDTJQKRXYRHBOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-bromo-3-(5-bromothiophen-2-yl)-1H-pyrazole-5-carboxylate
• IUPAC Traditional name: methyl 4-bromo-5-(5-bromothiophen-2-yl)-2H-pyrazole-3-carboxylate
• Synonyms: methyl 4-bromo-3-(5-bromo-2-thienyl)-1H-pyrazole-5-carboxylate

Database IDs

• MDL Number: MFCD16652806
• PubChem SID: 162100355
• PubChem CID: 45496314

CALCULATED PROPERTIES

• Acid pKa: 7.1864448
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7060015
• LogD (pH = 7.4): 3.3108528
• Log P: 3.7146327
• Molar Refractivity: 67.7078 cm^3
• Polarizability: 27.19865 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.795

Product Information

• Purity: 95+%