3,5-dimethyl-N,N-dipropyl-1H-pyrazole-4-sulfonamide

• ChemBase ID: 261584
• Molecular Formular: C11H21N3O2S
• Molecular Mass: 259.36834
• Monoisotopic Mass: 259.13544793
• SMILES: S(=O)(=O)(c1c([nH]nc1C)C)N(CCC)CCC
• Canonical SMILES: CCCN(S(=O)(=O)c1c(C)n[nH]c1C)CCC
• InChI: InChI=1S/C11H21N3O2S/c1-5-7-14(8-6-2)17(15,16)11-9(3)12-13-10(11)4/h5-8H2,1-4H3,(H,12,13)
• InChIKey: LEUFLJZOTDHSIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-N,N-dipropyl-1H-pyrazole-4-sulfonamide
• IUPAC Traditional name: 3,5-dimethyl-N,N-dipropyl-1H-pyrazole-4-sulfonamide
• Synonyms: 3,5-dimethyl-N,N-dipropyl-1H-pyrazole-4-sulfonamide

Database IDs

• MDL Number: MFCD09041144
• PubChem SID: 164317494
• PubChem CID: 16767763

CALCULATED PROPERTIES

• Acid pKa: 10.985643
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4202222
• LogD (pH = 7.4): 1.4202926
• Log P: 1.4204049
• Molar Refractivity: 69.9831 cm^3
• Polarizability: 27.023542 Å^3
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.49

Product Information

• Purity: 95%