2-[(3-methyl-4-nitro-1H-pyrazol-5-yl)sulfonyl]acetic acid

• ChemBase ID: 278263
• Molecular Formular: C6H7N3O6S
• Molecular Mass: 249.20128
• Monoisotopic Mass: 249.00555596
• SMILES: c1(S(=O)(=O)CC(=O)O)c([N+](=O)[O-])c(n[nH]1)C
• Canonical SMILES: OC(=O)CS(=O)(=O)c1[nH]nc(c1[N+](=O)[O-])C
• InChI: InChI=1S/C6H7N3O6S/c1-3-5(9(12)13)6(8-7-3)16(14,15)2-4(10)11/h2H2,1H3,(H,7,8)(H,10,11)
• InChIKey: KCMHDTRAOLODSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-methyl-4-nitro-1H-pyrazol-5-yl)sulfonyl]acetic acid
• IUPAC Traditional name: (5-methyl-4-nitro-2H-pyrazol-3-ylsulfonyl)acetic acid
• Synonyms: 2-(3-methyl-4-nitro-1H-pyrazole-5-sulfonyl)acetic acid

Database IDs

• MDL Number: MFCD04967437
• PubChem SID: 164334173
• PubChem CID: 7147585

CALCULATED PROPERTIES

• Acid pKa: 2.208804
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -4.153253
• LogD (pH = 7.4): -5.730027
• Log P: -0.7870653
• Molar Refractivity: 50.7541 cm^3
• Polarizability: 19.620634 Å^3
• Polar Surface Area: 145.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.385

Product Information

• Purity: 95%