5-amino-4-(2-phenyldiazen-1-yl)-1H-pyrazol-3-ol

• ChemBase ID: 106807
• Molecular Formular: C9H9N5O
• Molecular Mass: 203.20066
• Monoisotopic Mass: 203.08070993
• SMILES: Nc1c(/N=N/c2ccccc2)c(O)n[nH]1
• Canonical SMILES: Oc1n[nH]c(c1/N=N/c1ccccc1)N
• InChI: InChI=1S/C9H9N5O/c10-8-7(9(15)14-13-8)12-11-6-4-2-1-3-5-6/h1-5H,(H4,10,13,14,15)
• InChIKey: ORRWSNWFDNFTLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-4-(2-phenyldiazen-1-yl)-1H-pyrazol-3-ol
• IUPAC Traditional name: 5-amino-4-(2-phenyldiazen-1-yl)-1H-pyrazol-3-ol
• Synonyms: 3-AMINO-5-HYDROXY-4-PHENYLAZOPYRAZOLE

Database IDs

• CAS Number: 6627-93-6
• PubChem SID: 162087712
• PubChem CID: 5356534

CALCULATED PROPERTIES

• Acid pKa: 7.119276
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.2243834
• LogD (pH = 7.4): 1.7826506
• Log P: 2.2345808
• Molar Refractivity: 60.3125 cm^3
• Polarizability: 20.15215 Å^3
• Polar Surface Area: 99.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05201481

MP Biomedicals Rare Chemical collection