2-chloro-N'-{3-[3-(1H-pyrrol-1-yl)phenyl]-1,2,4-oxadiazole-5-carbonyl}acetohydrazide

• ChemBase ID: 86506
• Molecular Formular: C15H12ClN5O3
• Molecular Mass: 345.74048
• Monoisotopic Mass: 345.06286695
• SMILES: n1c(C(=O)NNC(=O)CCl)onc1c1cc(ccc1)n1cccc1
• Canonical SMILES: ClCC(=O)NNC(=O)c1onc(n1)c1cccc(c1)n1cccc1
• InChI: InChI=1S/C15H12ClN5O3/c16-9-12(22)18-19-14(23)15-17-13(20-24-15)10-4-3-5-11(8-10)21-6-1-2-7-21/h1-8H,9H2,(H,18,22)(H,19,23)
• InChIKey: CPILORKEYLHVMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N'-{3-[3-(1H-pyrrol-1-yl)phenyl]-1,2,4-oxadiazole-5-carbonyl}acetohydrazide
• IUPAC Traditional name: 2-chloro-N'-{3-[3-(pyrrol-1-yl)phenyl]-1,2,4-oxadiazole-5-carbonyl}acetohydrazide
• Synonyms: N'5-(2-chloroacetyl)-3-[3-(1H-pyrrol-1-yl)phenyl]-1,2,4-oxadiazole-5-carbohydrazide

Database IDs

• MDL Number: MFCD00179395
• PubChem SID: 162073622
• PubChem CID: 2799139

CALCULATED PROPERTIES

• Acid pKa: 7.633098
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4622455
• LogD (pH = 7.4): 2.2831895
• Log P: 2.4652
• Molar Refractivity: 108.0123 cm^3
• Polarizability: 33.335453 Å^3
• Polar Surface Area: 102.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true