3-(4-bromo-3-nitro-1H-pyrazol-1-yl)propanoic acid

• ChemBase ID: 278224
• Molecular Formular: C6H6BrN3O4
• Molecular Mass: 264.03354
• Monoisotopic Mass: 262.95416769
• SMILES: c1(c(cn(n1)CCC(=O)O)Br)[N+](=O)[O-]
• Canonical SMILES: OC(=O)CCn1cc(c(n1)[N+](=O)[O-])Br
• InChI: InChI=1S/C6H6BrN3O4/c7-4-3-9(2-1-5(11)12)8-6(4)10(13)14/h3H,1-2H2,(H,11,12)
• InChIKey: ZZMXTQHEZQCMRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromo-3-nitro-1H-pyrazol-1-yl)propanoic acid
• IUPAC Traditional name: 3-(4-bromo-3-nitropyrazol-1-yl)propanoic acid
• Synonyms: 3-(4-bromo-3-nitro-1H-pyrazol-1-yl)propanoic acid

Database IDs

• MDL Number: MFCD03419661
• PubChem SID: 164334134
• PubChem CID: 19576682

CALCULATED PROPERTIES

• Acid pKa: 2.321115
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5996846
• LogD (pH = 7.4): -2.0980883
• Log P: 1.4192963
• Molar Refractivity: 61.0064 cm^3
• Polarizability: 18.488266 Å^3
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.62

Product Information

• Purity: 95%