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

• ChemBase ID: 115578
• Molecular Formular: C9H13N3O2S
• Molecular Mass: 227.28342
• Monoisotopic Mass: 227.07284767
• SMILES: n1(c(c2c(n1)CSC2)N)CC(=O)OCC
• Canonical SMILES: CCOC(=O)Cn1nc2c(c1N)CSC2
• InChI: InChI=1S/C9H13N3O2S/c1-2-14-8(13)3-12-9(10)6-4-15-5-7(6)11-12/h2-5,10H2,1H3
• InChIKey: WKBCOINVIMRHES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986669
• PubChem SID: 162100393
• PubChem CID: 33677810

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.033909395
• LogD (pH = 7.4): 0.03454231
• Log P: 0.034550384
• Molar Refractivity: 70.1929 cm^3
• Polarizability: 22.46969 Å^3
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.229

Product Information

• Purity: 95+%