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

• ChemBase ID: 115292
• Molecular Formular: C14H14N4OS
• Molecular Mass: 286.35216
• Monoisotopic Mass: 286.08883209
• SMILES: n1(c2nc(cs2)c2ccc(cc2)OC)c(cc(n1)C)N
• Canonical SMILES: COc1ccc(cc1)c1csc(n1)n1nc(cc1N)C
• InChI: InChI=1S/C14H14N4OS/c1-9-7-13(15)18(17-9)14-16-12(8-20-14)10-3-5-11(19-2)6-4-10/h3-8H,15H2,1-2H3
• InChIKey: ZFDYVVQVYSJYED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986447
• PubChem SID: 162100239
• PubChem CID: 33676818

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6631992
• LogD (pH = 7.4): 2.6691701
• Log P: 2.6692467
• Molar Refractivity: 78.874 cm^3
• Polarizability: 30.874828 Å^3
• Polar Surface Area: 65.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.376

Product Information

• Purity: 95+%