1-methyl-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazole-5-carbohydrazide

• ChemBase ID: 41216
• Molecular Formular: C8H7F3N4OS
• Molecular Mass: 264.2275896
• Monoisotopic Mass: 264.02926652
• SMILES: n1(nc(c2c1sc(c2)C(=O)NN)C(F)(F)F)C
• Canonical SMILES: NNC(=O)c1cc2c(s1)n(nc2C(F)(F)F)C
• InChI: InChI=1S/C8H7F3N4OS/c1-15-7-3(5(14-15)8(9,10)11)2-4(17-7)6(16)13-12/h2H,12H2,1H3,(H,13,16)
• InChIKey: WHPCIZFTGYFQNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazole-5-carbohydrazide
• IUPAC Traditional name: 1-methyl-3-(trifluoromethyl)thieno[2,3-c]pyrazole-5-carbohydrazide
• Synonyms: 1-Methyl-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazole-5-carbohydrazide; 1-Methyl-3-(trifluoromethyl)-1H-thieno-[2,3-c]pyrazole-5-carbohydrazide

Database IDs

• MDL Number: MFCD04973722
• PubChem SID: 162045979
• PubChem CID: 2783035

CALCULATED PROPERTIES

• Acid pKa: 13.377927
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5054827
• LogD (pH = 7.4): 1.5060247
• Log P: 1.5060321
• Molar Refractivity: 66.2677 cm^3
• Polarizability: 20.161781 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 220 °C; 218-220°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%