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

• ChemBase ID: 275760
• Molecular Formular: C6H7N5O
• Molecular Mass: 165.15268
• Monoisotopic Mass: 165.06505987
• SMILES: c1(c2cn(nc2)C)oc(nn1)N
• Canonical SMILES: Cn1ncc(c1)c1nnc(o1)N
• InChI: InChI=1S/C6H7N5O/c1-11-3-4(2-8-11)5-9-10-6(7)12-5/h2-3H,1H3,(H2,7,10)
• InChIKey: COANXUGIIFMLLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11168102
• PubChem SID: 164331670
• PubChem CID: 28742871

CALCULATED PROPERTIES

• Acid pKa: 12.516206
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7373758
• LogD (pH = 7.4): -0.7373634
• Log P: -0.7373601
• Molar Refractivity: 65.1623 cm^3
• Polarizability: 15.50672 Å^3
• Polar Surface Area: 82.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 253 - 255°C
• Hydrophobicity(logP): -0.807

Product Information

• Purity: 95%