ethyl ({2-tert-butyl-2H,4H,6H-thieno[3,4-c]pyrazol-3-yl}carbamoyl)formate

• ChemBase ID: 115173
• Molecular Formular: C13H19N3O3S
• Molecular Mass: 297.37326
• Monoisotopic Mass: 297.11471248
• SMILES: c1(n(nc2c1CSC2)C(C)(C)C)NC(=O)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(=O)Nc1c2CSCc2nn1C(C)(C)C
• InChI: InChI=1S/C13H19N3O3S/c1-5-19-12(18)11(17)14-10-8-6-20-7-9(8)15-16(10)13(2,3)4/h5-7H2,1-4H3,(H,14,17)
• InChIKey: SJTGMCYRFGAIDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986398
• PubChem SID: 162100050
• PubChem CID: 33676597

CALCULATED PROPERTIES

• Acid pKa: 11.247585
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8700774
• LogD (pH = 7.4): 1.8700317
• Log P: 1.8700905
• Molar Refractivity: 89.8714 cm^3
• Polarizability: 29.826595 Å^3
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.276

Product Information

• Purity: 95+%