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

• ChemBase ID: 115293
• Molecular Formular: C15H16N4O2S
• Molecular Mass: 316.37814
• Monoisotopic Mass: 316.09939677
• SMILES: n1(c2nc(cs2)c2cc(c(cc2)OC)OC)c(cc(n1)C)N
• Canonical SMILES: COc1cc(ccc1OC)c1csc(n1)n1nc(cc1N)C
• InChI: InChI=1S/C15H16N4O2S/c1-9-6-14(16)19(18-9)15-17-11(8-22-15)10-4-5-12(20-2)13(7-10)21-3/h4-8H,16H2,1-3H3
• InChIKey: QLZAHASYSNCGIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986448
• PubChem SID: 162101258
• PubChem CID: 33676822

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.505528
• LogD (pH = 7.4): 2.511499
• Log P: 2.5115755
• Molar Refractivity: 85.3372 cm^3
• Polarizability: 33.401566 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.11874

Product Information

• Purity: 95+%