1-(3-bromophenyl)-3,5-dimethyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 41525
• Molecular Formular: C12H11BrN2O2
• Molecular Mass: 295.13194
• Monoisotopic Mass: 294.0003896
• SMILES: n1(nc(c(c1C)C(=O)O)C)c1cc(Br)ccc1
• Canonical SMILES: Brc1cccc(c1)n1nc(c(c1C)C(=O)O)C
• InChI: InChI=1S/C12H11BrN2O2/c1-7-11(12(16)17)8(2)15(14-7)10-5-3-4-9(13)6-10/h3-6H,1-2H3,(H,16,17)
• InChIKey: GKWQVACDLZXGEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromophenyl)-3,5-dimethyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-(3-bromophenyl)-3,5-dimethylpyrazole-4-carboxylic acid
• Synonyms: 1-(3-Bromophenyl)-3,5-dimethyl-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD06200971
• PubChem SID: 162046288
• PubChem CID: 2763997

CALCULATED PROPERTIES

• Acid pKa: 3.2203615
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.37288415
• LogD (pH = 7.4): -0.6556183
• Log P: 2.3967364
• Molar Refractivity: 69.0399 cm^3
• Polarizability: 26.08445 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217 - 219 °C; 219°C; 219-219°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%