2-[(5-amino-3-bromo-1-methyl-1H-pyrazol-4-yl)formamido]acetic acid

• ChemBase ID: 269961
• Molecular Formular: C7H9BrN4O3
• Molecular Mass: 277.07536
• Monoisotopic Mass: 275.98580217
• SMILES: c1(c(nn(c1N)C)Br)C(=O)NCC(=O)O
• Canonical SMILES: OC(=O)CNC(=O)c1c(Br)nn(c1N)C
• InChI: InChI=1S/C7H9BrN4O3/c1-12-6(9)4(5(8)11-12)7(15)10-2-3(13)14/h2,9H2,1H3,(H,10,15)(H,13,14)
• InChIKey: UWKQHRBXXNTKHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-amino-3-bromo-1-methyl-1H-pyrazol-4-yl)formamido]acetic acid
• IUPAC Traditional name: [(5-amino-3-bromo-1-methylpyrazol-4-yl)formamido]acetic acid
• Synonyms: 2-[(5-amino-3-bromo-1-methyl-1H-pyrazol-4-yl)formamido]acetic acid

Database IDs

• MDL Number: MFCD17167183
• PubChem SID: 164325871
• PubChem CID: 50989009

CALCULATED PROPERTIES

• Acid pKa: 2.4621363
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.1034575
• LogD (pH = 7.4): -3.6759841
• Log P: -0.34993201
• Molar Refractivity: 67.4398 cm^3
• Polarizability: 20.44565 Å^3
• Polar Surface Area: 110.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): -1.353

Product Information

• Purity: 95%