3-{5-[1-methyl-5-(propan-2-yl)-1H-pyrazol-3-yl]-1,3,4-oxadiazol-2-yl}propanoic acid

• ChemBase ID: 72072
• Molecular Formular: C12H16N4O3
• Molecular Mass: 264.28044
• Monoisotopic Mass: 264.12224039
• SMILES: c1(c2nnc(o2)CCC(=O)O)nn(c(c1)C(C)C)C
• Canonical SMILES: OC(=O)CCc1nnc(o1)c1nn(c(c1)C(C)C)C
• InChI: InChI=1S/C12H16N4O3/c1-7(2)9-6-8(15-16(9)3)12-14-13-10(19-12)4-5-11(17)18/h6-7H,4-5H2,1-3H3,(H,17,18)
• InChIKey: MTGGWCQDDIXFTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[1-methyl-5-(propan-2-yl)-1H-pyrazol-3-yl]-1,3,4-oxadiazol-2-yl}propanoic acid
• IUPAC Traditional name: 3-[5-(5-isopropyl-1-methylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]propanoic acid
• Synonyms: 3-[5-(5-Isopropyl-1-methyl-1H-pyrazol-3-yl)-1,3,4-oxadiazol-2-yl]propanoic acid

Database IDs

• PubChem SID: 162104208
• PubChem CID: 54857040

CALCULATED PROPERTIES

• Acid pKa: 4.0559406
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.62776464
• LogD (pH = 7.4): -2.2979972
• Log P: 0.8281502
• Molar Refractivity: 90.0959 cm^3
• Polarizability: 25.869154 Å^3
• Polar Surface Area: 94.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT