3-ethoxy-1-ethyl-N-(5-sulfanyl-1,3,4-thiadiazol-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 115619
• Molecular Formular: C10H13N5O2S2
• Molecular Mass: 299.37252
• Monoisotopic Mass: 299.05106668
• SMILES: c1(c(nn(c1)CC)OCC)C(=O)Nc1sc(nn1)S
• Canonical SMILES: CCOc1nn(cc1C(=O)Nc1nnc(s1)S)CC
• InChI: InChI=1S/C10H13N5O2S2/c1-3-15-5-6(8(14-15)17-4-2)7(16)11-9-12-13-10(18)19-9/h5H,3-4H2,1-2H3,(H,13,18)(H,11,12,16)
• InChIKey: LNUABXUFBKXVOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxy-1-ethyl-N-(5-sulfanyl-1,3,4-thiadiazol-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 3-ethoxy-1-ethyl-N-(5-sulfanyl-1,3,4-thiadiazol-2-yl)pyrazole-4-carboxamide
• Synonyms: 3-ethoxy-1-ethyl-N-(5-mercapto-1,3,4-thiadiazol-2-yl)-1H-pyrazole-4-carboxamide

Database IDs

• MDL Number: MFCD11986706
• PubChem SID: 162100400
• PubChem CID: 33678031

CALCULATED PROPERTIES

• Acid pKa: 6.0326166
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7688906
• LogD (pH = 7.4): 0.13759175
• Log P: 1.8801461
• Molar Refractivity: 89.0564 cm^3
• Polarizability: 27.873535 Å^3
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.838

Product Information

• Purity: 95+%