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

• ChemBase ID: 115334
• Molecular Formular: C15H12N4OS
• Molecular Mass: 296.34698
• Monoisotopic Mass: 296.07318202
• SMILES: n1(c2nc(c3oc4c(c3)cccc4)cs2)c(cc(n1)C)N
• Canonical SMILES: Cc1nn(c(c1)N)c1scc(n1)c1cc2c(o1)cccc2
• InChI: InChI=1S/C15H12N4OS/c1-9-6-14(16)19(18-9)15-17-11(8-21-15)13-7-10-4-2-3-5-12(10)20-13/h2-8H,16H2,1H3
• InChIKey: CUKCGQVGZWTHJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16496228
• PubChem SID: 162101374
• PubChem CID: 33676935

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9000027
• LogD (pH = 7.4): 2.905966
• Log P: 2.9060426
• Molar Refractivity: 81.1294 cm^3
• Polarizability: 32.766132 Å^3
• Polar Surface Area: 69.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.385

Product Information

• Purity: 95+%