4-[(E)-2-(3,5-diamino-1H-pyrazol-4-yl)diazen-1-yl]phenol

• ChemBase ID: 5367
• Molecular Formular: C9H10N6O
• Molecular Mass: 218.2153
• Monoisotopic Mass: 218.09160897
• SMILES: c1(ccc(cc1)/N=N/c1c(N)[nH]nc1N)O
• Canonical SMILES: Oc1ccc(cc1)/N=N/c1c(N)n[nH]c1N
• InChI: InChI=1S/C9H10N6O/c10-8-7(9(11)15-14-8)13-12-5-1-3-6(16)4-2-5/h1-4,16H,(H5,10,11,14,15)/b13-12+
• InChIKey: AYZRKFOEZQBUEA-OUKQBFOZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(E)-2-(3,5-diamino-1H-pyrazol-4-yl)diazen-1-yl]phenol
• IUPAC Traditional name: 4-[(E)-2-(3,5-diamino-1H-pyrazol-4-yl)diazen-1-yl]phenol
• Synonyms: 4-[(E)-(3,5-DIAMINO-1H-PYRAZOL-4-YL)DIAZENYL]PHENOL

Database IDs

• PubChem SID: 160968796; 99444202
• PubChem CID: 9859248

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.399004
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.3886158
• LogD (pH = 7.4): 1.3642368
• Log P: 1.4056548
• Molar Refractivity: 65.0129 cm^3
• Polarizability: 21.300602 Å^3
• Polar Surface Area: 125.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.96
• LOG S: -2.71
• Solubility (Water): 4.24e-01 g/l

DETAILS

DrugBank - DB07731

Drug information: experimental