3-[(E)-2-(5-amino-3-imino-3H-pyrazol-4-yl)diazen-1-yl]benzoic acid

• ChemBase ID: 6271
• Molecular Formular: C10H8N6O2
• Molecular Mass: 244.20952
• Monoisotopic Mass: 244.07087353
• SMILES: O=C(O)c1cccc(c1)/N=N/C1=C(N)N=NC1=N
• Canonical SMILES: OC(=O)c1cccc(c1)/N=N/C1=C(N)N=NC1=N
• InChI: InChI=1S/C10H8N6O2/c11-8-7(9(12)16-15-8)14-13-6-3-1-2-5(4-6)10(17)18/h1-4,11H,12H2,(H,17,18)/b11-8?,14-13+
• InChIKey: PIUSHRUXZPMNPD-CNLUSAEGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(E)-2-(5-amino-3-imino-3H-pyrazol-4-yl)diazen-1-yl]benzoic acid
• IUPAC Traditional name: 3-[(E)-2-(3-amino-5-iminopyrazol-4-yl)diazen-1-yl]benzoic acid
• Synonyms: 3-(5-AMINO-3-IMINO-3H-PYRAZOL-4-YLAZO)-BENZOIC ACID

Database IDs

• PubChem SID: 162103356
• PubChem CID: 11840990

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.543569
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -0.20433392
• LogD (pH = 7.4): -1.976889
• Log P: 0.7967876
• Molar Refractivity: 84.7822 cm^3
• Polarizability: 22.555254 Å^3
• Polar Surface Area: 136.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.44
• LOG S: -3.57
• Solubility (Water): 6.61e-02 g/l

DETAILS

DrugBank - DB08668

Drug information: experimental