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

• ChemBase ID: 115618
• Molecular Formular: C8H9N5O2S2
• Molecular Mass: 271.31936
• Monoisotopic Mass: 271.01976655
• SMILES: c1(c(nn(c1)C)OC)C(=O)Nc1sc(nn1)S
• Canonical SMILES: COc1nn(cc1C(=O)Nc1nnc(s1)S)C
• InChI: InChI=1S/C8H9N5O2S2/c1-13-3-4(6(12-13)15-2)5(14)9-7-10-11-8(16)17-7/h3H,1-2H3,(H,11,16)(H,9,10,14)
• InChIKey: YKXNOYXQNXRAGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16631652
• PubChem SID: 162101452
• PubChem CID: 33678026

CALCULATED PROPERTIES

• Acid pKa: 6.045948
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0585151
• LogD (pH = 7.4): -0.5515772
• Log P: 1.1665303
• Molar Refractivity: 79.5592 cm^3
• Polarizability: 24.239197 Å^3
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.156

Product Information

• Purity: 95+%