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

• ChemBase ID: 117645
• Molecular Formular: C6H7N5O
• Molecular Mass: 165.15268
• Monoisotopic Mass: 165.06505987
• SMILES: c1(c2nn(cc2)C)oc(nn1)N
• Canonical SMILES: Cn1ccc(n1)c1nnc(o1)N
• InChI: InChI=1S/C6H7N5O/c1-11-3-2-4(10-11)5-8-9-6(7)12-5/h2-3H,1H3,(H2,7,9)
• InChIKey: VQNCBUKNTQAFCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1204297-91-5
• MDL Number: MFCD16631831
• PubChem SID: 162089466
• PubChem CID: 45496638

CALCULATED PROPERTIES

• Acid pKa: 12.112948
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.351511
• LogD (pH = 7.4): -0.3515177
• Log P: -0.35150978
• Molar Refractivity: 64.7903 cm^3
• Polarizability: 15.513096 Å^3
• Polar Surface Area: 82.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.162

Product Information

• Purity: 95+%