5-bromo-1-(3-chlorophenyl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 41479
• Molecular Formular: C10H6BrClN2O2
• Molecular Mass: 301.52384
• Monoisotopic Mass: 299.93011712
• SMILES: c1(c(cnn1c1cc(Cl)ccc1)C(=O)O)Br
• Canonical SMILES: Clc1cccc(c1)n1ncc(c1Br)C(=O)O
• InChI: InChI=1S/C10H6BrClN2O2/c11-9-8(10(15)16)5-13-14(9)7-3-1-2-6(12)4-7/h1-5H,(H,15,16)
• InChIKey: YZDNJDMTSOAWQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1-(3-chlorophenyl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 5-bromo-1-(3-chlorophenyl)pyrazole-4-carboxylic acid
• Synonyms: 5-Bromo-1-(3-chlorophenyl)-1H-pyrazole-4-carboxylic acid

Database IDs

• CAS Number: 959576-61-5
• MDL Number: MFCD03791224
• PubChem SID: 162046242
• PubChem CID: 2763976

CALCULATED PROPERTIES

• Acid pKa: 3.3114557
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6166708
• LogD (pH = 7.4): -0.6341093
• Log P: 2.7898
• Molar Refractivity: 63.8855 cm^3
• Polarizability: 24.621359 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196 - 198 °C; 196-198°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%