2-{3-amino-2H,4H,6H-thieno[3,4-c]pyrazol-2-yl}-N-propylacetamide

• ChemBase ID: 115579
• Molecular Formular: C10H16N4OS
• Molecular Mass: 240.32524
• Monoisotopic Mass: 240.10448215
• SMILES: n1(c(c2c(n1)CSC2)N)CC(=O)NCCC
• Canonical SMILES: CCCNC(=O)Cn1nc2c(c1N)CSC2
• InChI: InChI=1S/C10H16N4OS/c1-2-3-12-9(15)4-14-10(11)7-5-16-6-8(7)13-14/h2-6,11H2,1H3,(H,12,15)
• InChIKey: YAIYWLRZCIFDGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986670
• PubChem SID: 162101352
• PubChem CID: 33677814

CALCULATED PROPERTIES

• Acid pKa: 15.121655
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.17274451
• LogD (pH = 7.4): -0.1720961
• Log P: -0.17208782
• Molar Refractivity: 76.6667 cm^3
• Polarizability: 24.726774 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.201

Product Information

• Purity: 95+%