2-{3-amino-2H,4H,6H-thieno[3,4-c]pyrazol-2-yl}-N-[(4-fluorophenyl)methyl]acetamide

• ChemBase ID: 115585
• Molecular Formular: C14H15FN4OS
• Molecular Mass: 306.3585032
• Monoisotopic Mass: 306.09506034
• SMILES: n1(c(c2c(n1)CSC2)N)CC(=O)NCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CNC(=O)Cn1nc2c(c1N)CSC2
• InChI: InChI=1S/C14H15FN4OS/c15-10-3-1-9(2-4-10)5-17-13(20)6-19-14(16)11-7-21-8-12(11)18-19/h1-4H,5-8,16H2,(H,17,20)
• InChIKey: MLGITYZKNFQOAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-amino-2H,4H,6H-thieno[3,4-c]pyrazol-2-yl}-N-[(4-fluorophenyl)methyl]acetamide
• IUPAC Traditional name: 2-{3-amino-4H,6H-thieno[3,4-c]pyrazol-2-yl}-N-[(4-fluorophenyl)methyl]acetamide
• Synonyms: 2-(3-amino-4H-thieno[3,4-c]pyrazol-2(6H)-yl)-N-(4-fluorobenzyl)acetamide

Database IDs

• MDL Number: MFCD11986676
• PubChem SID: 162100394
• PubChem CID: 33677841

CALCULATED PROPERTIES

• Acid pKa: 14.138391
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8151002
• LogD (pH = 7.4): 0.8157485
• Log P: 0.81575686
• Molar Refractivity: 92.2231 cm^3
• Polarizability: 30.315586 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.187

Product Information

• Purity: 95+%