4-bromo-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 15151
• Molecular Formular: C4H3BrN2O2
• Molecular Mass: 190.98282
• Monoisotopic Mass: 189.93778935
• SMILES: c1(c(cn[nH]1)Br)C(=O)O
• Canonical SMILES: OC(=O)c1c(Br)cn[nH]1
• InChI: InChI=1S/C4H3BrN2O2/c5-2-1-6-7-3(2)4(8)9/h1H,(H,6,7)(H,8,9)
• InChIKey: QISOBCMNUJQOJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1H-pyrazole-5-carboxylic acid; 4-bromo-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 4-bromo-2H-pyrazole-3-carboxylic acid; 4-bromo-1H-pyrazole-3-carboxylic acid
• Synonyms: 4-Bromo-2H-pyrazole-3-carboxylic acid; 4-Bromo-3-carboxy-1H-pyrazole; 4-Bromo-1H-pyrazole-3-carboxylic acid; 4-Bromo-1H-pyrazole-5-carboxylic acid

Database IDs

• CAS Number: 1092683-57-2; 13745-17-0
• MDL Number: MFCD00463984; MFCD01459882
• PubChem SID: 160978458
• PubChem CID: 1242246

CALCULATED PROPERTIES

• Acid pKa: 3.0715702
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.307724
• LogD (pH = 7.4): -2.3758945
• Log P: 1.0896157
• Molar Refractivity: 34.2524 cm^3
• Polarizability: 12.752605 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%