2-(4-methoxyphenyl)-2H,4H,6H-thieno[3,4-c]pyrazol-3-amine

• ChemBase ID: 113567
• Molecular Formular: C12H13N3OS
• Molecular Mass: 247.31612
• Monoisotopic Mass: 247.07793305
• SMILES: n1(c(c2c(n1)CSC2)N)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1nc2c(c1N)CSC2
• InChI: InChI=1S/C12H13N3OS/c1-16-9-4-2-8(3-5-9)15-12(13)10-6-17-7-11(10)14-15/h2-5H,6-7,13H2,1H3
• InChIKey: LKGIXENABMEMIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenyl)-2H,4H,6H-thieno[3,4-c]pyrazol-3-amine
• IUPAC Traditional name: 2-(4-methoxyphenyl)-4H,6H-thieno[3,4-c]pyrazol-3-amine
• Synonyms: 2-(4-Methoxy-phenyl)-2,6-dihydro-4H-thieno[3,4-c]pyrazol-3-ylamine

Database IDs

• MDL Number: MFCD03030146
• PubChem SID: 162098015
• PubChem CID: 2049318

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5538136
• LogD (pH = 7.4): 1.554148
• Log P: 1.5541523
• Molar Refractivity: 70.5121 cm^3
• Polarizability: 27.065208 Å^3
• Polar Surface Area: 53.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.729

Product Information

• Purity: 95+%