1-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-1H-pyrazol-5-amine

• ChemBase ID: 115290
• Molecular Formular: C15H16N4OS
• Molecular Mass: 300.37874
• Monoisotopic Mass: 300.10448215
• SMILES: n1(c2nc(cs2)c2ccc(cc2)OCC)c(cc(n1)C)N
• Canonical SMILES: CCOc1ccc(cc1)c1csc(n1)n1nc(cc1N)C
• InChI: InChI=1S/C15H16N4OS/c1-3-20-12-6-4-11(5-7-12)13-9-21-15(17-13)19-14(16)8-10(2)18-19/h4-9H,3,16H2,1-2H3
• InChIKey: LUKKSIHMEMEFBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16496188
• PubChem SID: 162100475
• PubChem CID: 33676811

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0200071
• LogD (pH = 7.4): 3.025978
• Log P: 3.0260546
• Molar Refractivity: 83.6226 cm^3
• Polarizability: 32.716286 Å^3
• Polar Surface Area: 65.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.717

Product Information

• Purity: 95+%