2-(3,5-dibromo-4-nitro-1H-pyrazol-1-yl)acetic acid

• ChemBase ID: 43127
• Molecular Formular: C5H3Br2N3O4
• Molecular Mass: 328.90302
• Monoisotopic Mass: 326.84902959
• SMILES: c1(c(c(n(n1)CC(=O)O)Br)[N+](=O)[O-])Br
• Canonical SMILES: OC(=O)Cn1nc(c(c1Br)[N+](=O)[O-])Br
• InChI: InChI=1S/C5H3Br2N3O4/c6-4-3(10(13)14)5(7)9(8-4)1-2(11)12/h1H2,(H,11,12)
• InChIKey: GUUZTGPTWKIBET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dibromo-4-nitro-1H-pyrazol-1-yl)acetic acid
• IUPAC Traditional name: (3,5-dibromo-4-nitropyrazol-1-yl)acetic acid
• Synonyms: 2-(3,5-Dibromo-4-nitro-1H-pyrazol-1-yl)acetic acid

Database IDs

• MDL Number: MFCD10758062
• PubChem SID: 162047890
• PubChem CID: 25918670

CALCULATED PROPERTIES

• Acid pKa: 1.2466009
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.1919856
• LogD (pH = 7.4): -2.2659817
• Log P: 1.2624562
• Molar Refractivity: 64.2405 cm^3
• Polarizability: 20.055517 Å^3
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180 °C; 178-180°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%