4-(3,5-dimethyl-1H-pyrazol-1-yl)-3-nitrobenzene-1-sulfonamide

• ChemBase ID: 229061
• Molecular Formular: C11H12N4O4S
• Molecular Mass: 296.30238
• Monoisotopic Mass: 296.05792588
• SMILES: n1(c2c([N+](=O)[O-])cc(S(=O)(=O)N)cc2)nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1[N+](=O)[O-])S(=O)(=O)N
• InChI: InChI=1S/C11H12N4O4S/c1-7-5-8(2)14(13-7)10-4-3-9(20(12,18)19)6-11(10)15(16)17/h3-6H,1-2H3,(H2,12,18,19)
• InChIKey: GGDDDOAXRPZXTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-3-nitrobenzene-1-sulfonamide
• IUPAC Traditional name: 4-(3,5-dimethylpyrazol-1-yl)-3-nitrobenzenesulfonamide
• Synonyms: 4-(3,5-Dimethyl-pyrazol-1-yl)-3-nitro-benzenesulfonamide

Database IDs

• MDL Number: MFCD06327370
• PubChem SID: 164284971
• PubChem CID: 3828926

CALCULATED PROPERTIES

• Acid pKa: 10.248399
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.93475515
• LogD (pH = 7.4): 0.93544996
• Log P: 0.9360108
• Molar Refractivity: 73.6435 cm^3
• Polarizability: 28.179495 Å^3
• Polar Surface Area: 123.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.507

Product Information

• Purity: 95%