4-[5-(1-methyl-1H-pyrazol-4-yl)-1,2,4-oxadiazol-3-yl]phenol

• ChemBase ID: 270329
• Molecular Formular: C12H10N4O2
• Molecular Mass: 242.2334
• Monoisotopic Mass: 242.08037558
• SMILES: n1c(c2cn(nc2)C)onc1c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)c1noc(n1)c1cnn(c1)C
• InChI: InChI=1S/C12H10N4O2/c1-16-7-9(6-13-16)12-14-11(15-18-12)8-2-4-10(17)5-3-8/h2-7,17H,1H3
• InChIKey: NOVSLZKHDRFWQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(1-methyl-1H-pyrazol-4-yl)-1,2,4-oxadiazol-3-yl]phenol
• IUPAC Traditional name: 4-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]phenol
• Synonyms: 4-[5-(1-methyl-1H-pyrazol-4-yl)-1,2,4-oxadiazol-3-yl]phenol

Database IDs

• MDL Number: MFCD10692324
• PubChem SID: 164326239
• PubChem CID: 43120289

CALCULATED PROPERTIES

• Acid pKa: 8.981351
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2634375
• LogD (pH = 7.4): 2.2524037
• Log P: 2.263595
• Molar Refractivity: 98.0711 cm^3
• Polarizability: 25.184385 Å^3
• Polar Surface Area: 76.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.48

Product Information

• Purity: 95%