2-phenyl-2H,4H,6H-thieno[3,4-c]pyrazol-3-amine

• ChemBase ID: 113566
• Molecular Formular: C11H11N3S
• Molecular Mass: 217.29014
• Monoisotopic Mass: 217.06736837
• SMILES: n1(c(c2c(n1)CSC2)N)c1ccccc1
• Canonical SMILES: Nc1n(nc2c1CSC2)c1ccccc1
• InChI: InChI=1S/C11H11N3S/c12-11-9-6-15-7-10(9)13-14(11)8-4-2-1-3-5-8/h1-5H,6-7,12H2
• InChIKey: PVKVTEYRFBNYMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-2H,4H,6H-thieno[3,4-c]pyrazol-3-amine
• IUPAC Traditional name: 2-phenyl-4H,6H-thieno[3,4-c]pyrazol-3-amine
• Synonyms: 2-Phenyl-2,6-dihydro-4H-thieno[3,4-c]pyrazol-3-ylamine; 2-phenyl-4,6-dihydro-2H-thieno[3,4-c]pyrazol-3-amine

Database IDs

• CAS Number: 95469-88-8
• MDL Number: MFCD03030144
• PubChem SID: 162098027
• PubChem CID: 2049317

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7114849
• LogD (pH = 7.4): 1.7118193
• Log P: 1.7118235
• Molar Refractivity: 64.0489 cm^3
• Polarizability: 24.560308 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.773

Product Information

• Purity: 95+%