methyl 4-bromo-3-(3-bromophenyl)-1H-pyrazole-5-carboxylate

• ChemBase ID: 114975
• Molecular Formular: C11H8Br2N2O2
• Molecular Mass: 360.00142
• Monoisotopic Mass: 357.89525151
• SMILES: c1(c(c(n[nH]1)c1cc(Br)ccc1)Br)C(=O)OC
• Canonical SMILES: COC(=O)c1[nH]nc(c1Br)c1cccc(c1)Br
• InChI: InChI=1S/C11H8Br2N2O2/c1-17-11(16)10-8(13)9(14-15-10)6-3-2-4-7(12)5-6/h2-5H,1H3,(H,14,15)
• InChIKey: UQVFMFHOWYWSMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11840259
• PubChem SID: 162101328
• PubChem CID: 45496310

CALCULATED PROPERTIES

• Acid pKa: 7.6495757
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.768495
• LogD (pH = 7.4): 3.583496
• Log P: 3.771489
• Molar Refractivity: 71.658 cm^3
• Polarizability: 28.281155 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.954

Product Information

• Purity: 95+%