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

• ChemBase ID: 113570
• Molecular Formular: C12H13N3S
• Molecular Mass: 231.31672
• Monoisotopic Mass: 231.08301843
• SMILES: n1(c(c2c(n1)CSC2)N)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)n1nc2c(c1N)CSC2
• InChI: InChI=1S/C12H13N3S/c1-8-3-2-4-9(5-8)15-12(13)10-6-16-7-11(10)14-15/h2-5H,6-7,13H2,1H3
• InChIKey: USIZSOFTWVJRQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methylphenyl)-2H,4H,6H-thieno[3,4-c]pyrazol-3-amine
• IUPAC Traditional name: 2-(3-methylphenyl)-4H,6H-thieno[3,4-c]pyrazol-3-amine
• Synonyms: 2-(3-Methylphenyl)-2,6-dihydro-4H-thieno[3,4-c]pyrazol-3-amine

Database IDs

• MDL Number: MFCD03030147
• PubChem SID: 162097944
• PubChem CID: 2049321

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2249062
• LogD (pH = 7.4): 2.2252407
• Log P: 2.225245
• Molar Refractivity: 69.0901 cm^3
• Polarizability: 26.32604 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.108

Product Information

• Purity: 95+%