4-bromo-3-(4H-1,2,4-triazol-4-yl)-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 28510
• Molecular Formular: C6H4BrN5O2
• Molecular Mass: 258.03226
• Monoisotopic Mass: 256.95483639
• SMILES: c1(c(c([nH]n1)C(=O)O)Br)n1cnnc1
• Canonical SMILES: OC(=O)c1[nH]nc(c1Br)n1cnnc1
• InChI: InChI=1S/C6H4BrN5O2/c7-3-4(6(13)14)10-11-5(3)12-1-8-9-2-12/h1-2H,(H,10,11)(H,13,14)
• InChIKey: OMSKSPFEOHQLHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-(4H-1,2,4-triazol-4-yl)-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 4-bromo-5-(1,2,4-triazol-4-yl)-2H-pyrazole-3-carboxylic acid
• Synonyms: 4-Bromo-3-(4H-1,2,4-triazol-4-yl)-1H-pyrazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD09972020
• PubChem SID: 160991817
• PubChem CID: 28307694

CALCULATED PROPERTIES

• Acid pKa: 3.3891003
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.082848
• LogD (pH = 7.4): -4.480975
• Log P: -1.1517509
• Molar Refractivity: 62.98 cm^3
• Polarizability: 18.34088 Å^3
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false