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

• ChemBase ID: 115888
• Molecular Formular: C9H13N5O
• Molecular Mass: 207.23242
• Monoisotopic Mass: 207.11201006
• SMILES: c1(nn(c(c1)C)C(C)C)c1oc(nn1)N
• Canonical SMILES: CC(n1nc(cc1C)c1nnc(o1)N)C
• InChI: InChI=1S/C9H13N5O/c1-5(2)14-6(3)4-7(13-14)8-11-12-9(10)15-8/h4-5H,1-3H3,(H2,10,12)
• InChIKey: BOSRRBUCCLOYFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1257535-65-1
• MDL Number: MFCD20229402
• PubChem SID: 162101415
• PubChem CID: 52416207

CALCULATED PROPERTIES

• Acid pKa: 12.114137
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6214316
• LogD (pH = 7.4): 0.6214266
• Log P: 0.6214345
• Molar Refractivity: 79.1074 cm^3
• Polarizability: 20.91934 Å^3
• Polar Surface Area: 82.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.261

Product Information

• Purity: 95+%