ethyl 2-[4-(2-hydroxyethyl)-3-methyl-5-oxo-2,5-dihydro-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxylate

• ChemBase ID: 43847
• Molecular Formular: C12H15N3O4S
• Molecular Mass: 297.3302
• Monoisotopic Mass: 297.07832698
• SMILES: n1(c2nc(cs2)C(=O)OCC)c(=O)c(c([nH]1)C)CCO
• Canonical SMILES: OCCc1c(C)[nH]n(c1=O)c1scc(n1)C(=O)OCC
• InChI: InChI=1S/C12H15N3O4S/c1-3-19-11(18)9-6-20-12(13-9)15-10(17)8(4-5-16)7(2)14-15/h6,14,16H,3-5H2,1-2H3
• InChIKey: GKSFJOKSVQRZCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[4-(2-hydroxyethyl)-3-methyl-5-oxo-2,5-dihydro-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: ethyl 2-[4-(2-hydroxyethyl)-3-methyl-5-oxo-2H-pyrazol-1-yl]-1,3-thiazole-4-carboxylate
• Synonyms: ethyl 2-[4-(2-hydroxyethyl)-3-methyl-5-oxo-2,5-dihydro-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxylate; Ethyl 2-[4-(2-hydroxyethyl)-3-methyl-5-oxo-2,5-dih ydro-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxylate

Database IDs

• MDL Number: MFCD09027096
• PubChem SID: 162048610
• PubChem CID: 18526270

CALCULATED PROPERTIES

• Acid pKa: 7.3883286
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.56425077
• LogD (pH = 7.4): 0.28841144
• Log P: 0.56949633
• Molar Refractivity: 84.1054 cm^3
• Polarizability: 27.605984 Å^3
• Polar Surface Area: 91.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171 °C; 169-171°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%