5-(1-phenyl-1H-pyrazol-4-yl)-1,3,4-oxadiazol-2-amine

• ChemBase ID: 274174
• Molecular Formular: C11H9N5O
• Molecular Mass: 227.22206
• Monoisotopic Mass: 227.08070993
• SMILES: c1(c2oc(nn2)N)cn(nc1)c1ccccc1
• Canonical SMILES: Nc1nnc(o1)c1cnn(c1)c1ccccc1
• InChI: InChI=1S/C11H9N5O/c12-11-15-14-10(17-11)8-6-13-16(7-8)9-4-2-1-3-5-9/h1-7H,(H2,12,15)
• InChIKey: UFAYXMSSZGXPHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-phenyl-1H-pyrazol-4-yl)-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-(1-phenylpyrazol-4-yl)-1,3,4-oxadiazol-2-amine
• Synonyms: 5-(1-phenyl-1H-pyrazol-4-yl)-1,3,4-oxadiazol-2-amine

Database IDs

• MDL Number: MFCD11168104
• PubChem SID: 164330084
• PubChem CID: 28742873

CALCULATED PROPERTIES

• Acid pKa: 12.50237
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9205921
• LogD (pH = 7.4): 0.92059505
• Log P: 0.9205983
• Molar Refractivity: 74.6206 cm^3
• Polarizability: 23.938927 Å^3
• Polar Surface Area: 82.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 283 - 285°C
• Hydrophobicity(logP): 0.975

Product Information

• Purity: 95%