2-[(E)-2-[5-hydroxy-3-methyl-1-(2-methyl-4-sulfophenyl)-1H-pyrazol-4-yl]diazen-1-yl]-4-sulfobenzoic acid

• ChemBase ID: 3120
• Molecular Formular: C18H16N4O9S2
• Molecular Mass: 496.47104
• Monoisotopic Mass: 496.03587011
• SMILES: Cc1cc(ccc1n1nc(C)c(/N=N/c2cc(ccc2C(=O)O)S(=O)(=O)O)c1O)S(=O)(=O)O
• Canonical SMILES: Cc1cc(ccc1n1nc(c(c1O)/N=N/c1cc(ccc1C(=O)O)S(=O)(=O)O)C)S(=O)(=O)O
• InChI: InChI=1S/C18H16N4O9S2/c1-9-7-11(32(26,27)28)4-6-15(9)22-17(23)16(10(2)21-22)20-19-14-8-12(33(29,30)31)3-5-13(14)18(24)25/h3-8,23H,1-2H3,(H,24,25)(H,26,27,28)(H,29,30,31)/b20-19+
• InChIKey: NOQURKNIKJDEPW-FMQUCBEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(E)-2-[5-hydroxy-3-methyl-1-(2-methyl-4-sulfophenyl)-1H-pyrazol-4-yl]diazen-1-yl]-4-sulfobenzoic acid
• IUPAC Traditional name: 2-[(E)-2-[5-hydroxy-3-methyl-1-(2-methyl-4-sulfophenyl)pyrazol-4-yl]diazen-1-yl]-4-sulfobenzoic acid
• Synonyms: 2-[5-Hydroxy-3-Methyl-1-(2-Methyl-4-Sulfo-Phenyl)-1h-Pyrazol-4-Ylazo]-4-Sulfo-Benzoic Acid

Database IDs

• PubChem SID: 160966564; 46507723
• PubChem CID: 5478860

CALCULATED PROPERTIES

JChem

• Acid pKa: -2.8176517
• H Acceptors: 12
• H Donor: 4
• LogD (pH = 5.5): -4.6345162
• LogD (pH = 7.4): -6.885476
• Log P: -1.8751702
• Molar Refractivity: 118.1068 cm^3
• Polarizability: 44.594856 Å^3
• Polar Surface Area: 208.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: -0.35
• LOG S: -3.5
• Solubility (Water): 1.56e-01 g/l

DETAILS

DrugBank - DB03442

Drug information: experimental