2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)acetamide

• ChemBase ID: 229947
• Molecular Formular: C15H16N6O2S2
• Molecular Mass: 376.45654
• Monoisotopic Mass: 376.07761578
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)NC(=O)CSc1sc(nn1)N
• Canonical SMILES: O=C(Nc1c(C)n(n(c1=O)c1ccccc1)C)CSc1nnc(s1)N
• InChI: InChI=1S/C15H16N6O2S2/c1-9-12(17-11(22)8-24-15-19-18-14(16)25-15)13(23)21(20(9)2)10-6-4-3-5-7-10/h3-7H,8H2,1-2H3,(H2,16,18)(H,17,22)
• InChIKey: GIWWICXKOBQTHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)acetamide
• IUPAC Traditional name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
• Synonyms: 2-(5-Amino-[1,3,4]thiadiazol-2-ylsulfanyl)-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-acetamide

Database IDs

• MDL Number: MFCD00374406
• PubChem SID: 164285857
• PubChem CID: 1937572

CALCULATED PROPERTIES

• Acid pKa: 12.36898
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.45988965
• LogD (pH = 7.4): 0.45988727
• Log P: 0.4598914
• Molar Refractivity: 100.8691 cm^3
• Polarizability: 36.603207 Å^3
• Polar Surface Area: 104.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C
• Hydrophobicity(logP): -1.287

Product Information

• Purity: 95%