3-(3-bromophenyl)-1-methyl-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 114080
• Molecular Formular: C11H9BrN2O2
• Molecular Mass: 281.10536
• Monoisotopic Mass: 279.98473954
• SMILES: c1(n(nc(c1)c1cc(Br)ccc1)C)C(=O)O
• Canonical SMILES: Brc1cccc(c1)c1nn(c(c1)C(=O)O)C
• InChI: InChI=1S/C11H9BrN2O2/c1-14-10(11(15)16)6-9(13-14)7-3-2-4-8(12)5-7/h2-6H,1H3,(H,15,16)
• InChIKey: GTQOCIVSRQYCAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-bromophenyl)-1-methyl-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 5-(3-bromophenyl)-2-methylpyrazole-3-carboxylic acid
• Synonyms: 3-(3-bromophenyl)-1-methyl-1{H}-pyrazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD16652632
• PubChem SID: 162100584
• PubChem CID: 13370517

CALCULATED PROPERTIES

• Acid pKa: 3.276923
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.57084537
• LogD (pH = 7.4): -0.65141726
• Log P: 2.7805183
• Molar Refractivity: 74.4821 cm^3
• Polarizability: 24.969275 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.314

Product Information

• Purity: 95+%