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

• ChemBase ID: 115981
• Molecular Formular: C8H11N5O
• Molecular Mass: 193.20584
• Monoisotopic Mass: 193.09636
• SMILES: c1(c2nn(cc2)C(C)C)oc(nn1)N
• Canonical SMILES: CC(n1ccc(n1)c1nnc(o1)N)C
• InChI: InChI=1S/C8H11N5O/c1-5(2)13-4-3-6(12-13)7-10-11-8(9)14-7/h3-5H,1-2H3,(H2,9,11)
• InChIKey: CZUQMHQKYVUHQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20229311
• PubChem SID: 162100743
• PubChem CID: 52903654

CALCULATED PROPERTIES

• Acid pKa: 12.111837
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4218721
• LogD (pH = 7.4): 0.42186525
• Log P: 0.4218732
• Molar Refractivity: 73.9577 cm^3
• Polarizability: 19.164946 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%