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

• ChemBase ID: 115620
• Molecular Formular: C17H15N3OS
• Molecular Mass: 309.3855
• Monoisotopic Mass: 309.09358312
• SMILES: n1(c(c2c(n1)CSC2)N)c1ccc(Oc2ccccc2)cc1
• Canonical SMILES: Nc1n(nc2c1CSC2)c1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C17H15N3OS/c18-17-15-10-22-11-16(15)19-20(17)12-6-8-14(9-7-12)21-13-4-2-1-3-5-13/h1-9H,10-11,18H2
• InChIKey: VFIVKNOIKFWIIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03030151
• PubChem SID: 162101471
• PubChem CID: 33678034

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.211772
• LogD (pH = 7.4): 3.2121065
• Log P: 3.2121108
• Molar Refractivity: 90.2897 cm^3
• Polarizability: 34.890034 Å^3
• Polar Surface Area: 53.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.383

Product Information

• Purity: 95+%