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

• ChemBase ID: 114064
• Molecular Formular: C10H7BrN2O2
• Molecular Mass: 267.07878
• Monoisotopic Mass: 265.96908947
• SMILES: c1(cc(n[nH]1)c1cc(Br)ccc1)C(=O)O
• Canonical SMILES: Brc1cccc(c1)c1n[nH]c(c1)C(=O)O
• InChI: InChI=1S/C10H7BrN2O2/c11-7-3-1-2-6(4-7)8-5-9(10(14)15)13-12-8/h1-5H,(H,12,13)(H,14,15)
• InChIKey: OWLGITCDNHDLLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-bromophenyl)-1H-pyrazole-5-carboxylic acid; 5-(3-bromophenyl)-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 5-(3-bromophenyl)-2H-pyrazole-3-carboxylic acid; 5-(3-bromophenyl)-1H-pyrazole-3-carboxylic acid
• Synonyms: 3-(3-bromophenyl)-1{H}-pyrazole-5-carboxylic acid; 5-(3-BROMOPHENYL)-1H-PYRAZOLE-3-CARBOXYLIC ACID

Database IDs

• CAS Number: 1135821-47-4
• MDL Number: MFCD13248833
• PubChem SID: 162100196
• PubChem CID: 24730065

CALCULATED PROPERTIES

• Acid pKa: 3.1670933
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.34749842
• LogD (pH = 7.4): -0.7944011
• Log P: 2.6568422
• Molar Refractivity: 59.2661 cm^3
• Polarizability: 23.22208 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.933

Product Information

• Purity: 95+%; 98%