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

• ChemBase ID: 115294
• Molecular Formular: C14H12N4O2S
• Molecular Mass: 300.33568
• Monoisotopic Mass: 300.06809664
• SMILES: n1(c2nc(cs2)c2cc3c(OCO3)cc2)c(cc(n1)C)N
• Canonical SMILES: Cc1nn(c(c1)N)c1scc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C14H12N4O2S/c1-8-4-13(15)18(17-8)14-16-10(6-21-14)9-2-3-11-12(5-9)20-7-19-11/h2-6H,7,15H2,1H3
• InChIKey: WYBBLAOBMTVSLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986449
• PubChem SID: 162100266
• PubChem CID: 33676826

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4441044
• LogD (pH = 7.4): 2.450075
• Log P: 2.4501514
• Molar Refractivity: 78.1777 cm^3
• Polarizability: 30.838093 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.125

Product Information

• Purity: 95+%