2-(4-bromo-5-methyl-3-nitro-1H-pyrazol-1-yl)acetic acid

• ChemBase ID: 35111
• Molecular Formular: C6H6BrN3O4
• Molecular Mass: 264.03354
• Monoisotopic Mass: 262.95416769
• SMILES: c1(c(c(n(n1)CC(=O)O)C)Br)[N+](=O)[O-]
• Canonical SMILES: OC(=O)Cn1nc(c(c1C)Br)[N+](=O)[O-]
• InChI: InChI=1S/C6H6BrN3O4/c1-3-5(7)6(10(13)14)8-9(3)2-4(11)12/h2H2,1H3,(H,11,12)
• InChIKey: JUGOZTZNWGFYHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromo-5-methyl-3-nitro-1H-pyrazol-1-yl)acetic acid
• IUPAC Traditional name: (4-bromo-5-methyl-3-nitropyrazol-1-yl)acetic acid
• Synonyms: (4-Bromo-5-methyl-3-nitro-1H-pyrazol-1-yl)-acetic acid; (4-bromo-5-methyl-3-nitro-1H-pyrazol-1-yl)acetic acid

Database IDs

• CAS Number: 345637-67-4
• MDL Number: MFCD00297272
• PubChem SID: 160998418
• PubChem CID: 1230022

CALCULATED PROPERTIES

• Acid pKa: 2.0277538
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7390207
• LogD (pH = 7.4): -2.1391609
• Log P: 1.3818449
• Molar Refractivity: 60.4525 cm^3
• Polarizability: 18.423595 Å^3
• Polar Surface Area: 98.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false