5-[1-(propan-2-yl)-1H-pyrazol-5-yl]-1,3,4-oxadiazol-2-amine

• ChemBase ID: 115980
• Molecular Formular: C8H11N5O
• Molecular Mass: 193.20584
• Monoisotopic Mass: 193.09636
• SMILES: c1(c2oc(nn2)N)n(ncc1)C(C)C
• Canonical SMILES: Nc1nnc(o1)c1ccnn1C(C)C
• InChI: InChI=1S/C8H11N5O/c1-5(2)13-6(3-4-10-13)7-11-12-8(9)14-7/h3-5H,1-2H3,(H2,9,12)
• InChIKey: AASSEONVMSJIAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(propan-2-yl)-1H-pyrazol-5-yl]-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-(2-isopropylpyrazol-3-yl)-1,3,4-oxadiazol-2-amine
• Synonyms: 5-(1-isopropyl-1H-pyrazol-5-yl)-1,3,4-oxadiazol-2-amine

Database IDs

• MDL Number: MFCD20228408
• PubChem SID: 162101654
• PubChem CID: 52903653

CALCULATED PROPERTIES

• Acid pKa: 12.648452
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.043985292
• LogD (pH = 7.4): -0.04397842
• Log P: -0.043975998
• Molar Refractivity: 74.2072 cm^3
• Polarizability: 19.153454 Å^3
• Polar Surface Area: 82.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.965

Product Information

• Purity: 95%