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

• ChemBase ID: 114964
• Molecular Formular: C11H9BrN2O2
• Molecular Mass: 281.10536
• Monoisotopic Mass: 279.98473954
• SMILES: c1(cc(n[nH]1)c1cc(Br)ccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1[nH]nc(c1)c1cccc(c1)Br
• InChI: InChI=1S/C11H9BrN2O2/c1-16-11(15)10-6-9(13-14-10)7-3-2-4-8(12)5-7/h2-6H,1H3,(H,13,14)
• InChIKey: UEHVYCSHYVHJKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16652797
• PubChem SID: 162099799
• PubChem CID: 45496305

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 8.546712
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0023487
• LogD (pH = 7.4): 2.9735684
• Log P: 3.002736
• Molar Refractivity: 64.0352 cm^3
• Polarizability: 25.28164 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 3

PROPERTIES

Physical Property

• Partition Coefficient: 3.197

Product Information

• Purity: 95+%