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

• ChemBase ID: 118142
• Molecular Formular: C7H9N5O
• Molecular Mass: 179.17926
• Monoisotopic Mass: 179.08070993
• SMILES: c1(c2oc(nn2)N)n(nc(c1)C)C
• Canonical SMILES: Cc1nn(c(c1)c1nnc(o1)N)C
• InChI: InChI=1S/C7H9N5O/c1-4-3-5(12(2)11-4)6-9-10-7(8)13-6/h3H,1-2H3,(H2,8,10)
• InChIKey: SLTNDUHRCWOGNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1170966-72-9
• MDL Number: MFCD11986948
• PubChem SID: 162099103
• PubChem CID: 33679831

CALCULATED PROPERTIES

• Acid pKa: 12.654823
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6860728
• LogD (pH = 7.4): -0.6859921
• Log P: -0.6859888
• Molar Refractivity: 69.6313 cm^3
• Polarizability: 17.249962 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+%