5-(1,5-dimethyl-1H-pyrazol-3-yl)-1,3,4-oxadiazol-2-amine

• ChemBase ID: 118141
• Molecular Formular: C7H9N5O
• Molecular Mass: 179.17926
• Monoisotopic Mass: 179.08070993
• SMILES: c1(c2oc(nn2)N)nn(c(c1)C)C
• Canonical SMILES: Nc1nnc(o1)c1nn(c(c1)C)C
• InChI: InChI=1S/C7H9N5O/c1-4-3-5(11-12(4)2)6-9-10-7(8)13-6/h3H,1-2H3,(H2,8,10)
• InChIKey: IJJYBMUCTIEDNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1,5-dimethyl-1H-pyrazol-3-yl)-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-(1,5-dimethylpyrazol-3-yl)-1,3,4-oxadiazol-2-amine
• Synonyms: 5-(1,5-dimethyl-1H-pyrazol-3-yl)-1,3,4-oxadiazol-2-amine

Database IDs

• CAS Number: 1170460-87-3
• MDL Number: MFCD11986947
• PubChem SID: 162090025
• PubChem CID: 33679829

CALCULATED PROPERTIES

• Acid pKa: 12.115237
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.15195179
• LogD (pH = 7.4): -0.15195636
• Log P: -0.15194845
• Molar Refractivity: 69.94 cm^3
• Polarizability: 17.262423 Å^3
• Polar Surface Area: 82.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.458

Product Information

• Purity: 95+%