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

• ChemBase ID: 278286
• Molecular Formular: C6H8N4O4
• Molecular Mass: 200.15212
• Monoisotopic Mass: 200.05455476
• SMILES: c1(c([nH]nc1C)NCC(=O)O)[N+](=O)[O-]
• Canonical SMILES: OC(=O)CNc1[nH]nc(c1[N+](=O)[O-])C
• InChI: InChI=1S/C6H8N4O4/c1-3-5(10(13)14)6(9-8-3)7-2-4(11)12/h2H2,1H3,(H,11,12)(H2,7,8,9)
• InChIKey: SFXBUUPMNUPZDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00457096
• PubChem SID: 164334196
• PubChem CID: 7147582

CALCULATED PROPERTIES

• Acid pKa: 3.0891826
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.5881991
• LogD (pH = 7.4): -3.4596386
• Log P: -0.55410224
• Molar Refractivity: 47.1933 cm^3
• Polarizability: 16.432821 Å^3
• Polar Surface Area: 123.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.576

Product Information

• Purity: 95%