3-phenyl-5-(1H-pyrazol-3-yl)-1,2-oxazole

• ChemBase ID: 5254
• Molecular Formular: C12H9N3O
• Molecular Mass: 211.21936
• Monoisotopic Mass: 211.07456192
• SMILES: c1c(c2cc(no2)c2ccccc2)n[nH]c1
• Canonical SMILES: c1ccc(cc1)c1noc(c1)c1n[nH]cc1
• InChI: InChI=1S/C12H9N3O/c1-2-4-9(5-3-1)11-8-12(16-15-11)10-6-7-13-14-10/h1-8H,(H,13,14)
• InChIKey: SRSSTOPJERVMRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-5-(1H-pyrazol-3-yl)-1,2-oxazole
• IUPAC Traditional name: 3-phenyl-5-(1H-pyrazol-3-yl)-1,2-oxazole
• Synonyms: 3-phenyl-5-(1H-pyrazol-3-yl)isoxazole

Database IDs

• PubChem SID: 160968683; 99444084
• PubChem CID: 24764436

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.63515
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6281219
• LogD (pH = 7.4): 2.6281273
• Log P: 2.6281278
• Molar Refractivity: 60.5933 cm^3
• Polarizability: 25.096405 Å^3
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.0
• LOG S: -2.76
• Solubility (Water): 3.64e-01 g/l

DETAILS

DrugBank - DB07613

Drug information: experimental