4-[(E)-2-(4-fluorophenyl)diazen-1-yl]-3-imino-3H-pyrazol-5-amine

• ChemBase ID: 6270
• Molecular Formular: C9H7FN6
• Molecular Mass: 218.1904832
• Monoisotopic Mass: 218.07162247
• SMILES: Fc1ccc(cc1)/N=N/C1=C(N)N=NC1=N
• Canonical SMILES: Fc1ccc(cc1)/N=N/C1=C(N)N=NC1=N
• InChI: InChI=1S/C9H7FN6/c10-5-1-3-6(4-2-5)13-14-7-8(11)15-16-9(7)12/h1-4,11H,12H2/b11-8?,14-13+
• InChIKey: HALOLQDLOLYIOW-CNLUSAEGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(E)-2-(4-fluorophenyl)diazen-1-yl]-3-imino-3H-pyrazol-5-amine
• IUPAC Traditional name: 4-[(E)-2-(4-fluorophenyl)diazen-1-yl]-5-iminopyrazol-3-amine
• Synonyms: 4-(4-FLUORO-PHENYLAZO)-5-IMINO-5H-PYRAZOL-3-YLAMINE

Database IDs

• PubChem SID: 162103428
• PubChem CID: 11840989

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.2818854
• LogD (pH = 7.4): 1.2819064
• Log P: 1.2819067
• Molar Refractivity: 77.7424 cm^3
• Polarizability: 19.88033 Å^3
• Polar Surface Area: 99.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.21
• LOG S: -4.1
• Solubility (Water): 1.74e-02 g/l

DETAILS

DrugBank - DB08667

Drug information: experimental