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

• ChemBase ID: 283835
• Molecular Formular: C7H9N3O6S
• Molecular Mass: 263.22786
• Monoisotopic Mass: 263.02120602
• SMILES: c1(nn(CS(=O)(=O)CC(=O)O)c(c1)C)[N+](=O)[O-]
• Canonical SMILES: OC(=O)CS(=O)(=O)Cn1nc(cc1C)[N+](=O)[O-]
• InChI: InChI=1S/C7H9N3O6S/c1-5-2-6(10(13)14)8-9(5)4-17(15,16)3-7(11)12/h2H,3-4H2,1H3,(H,11,12)
• InChIKey: DJRNXHKSBGDQPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-methyl-3-nitro-1H-pyrazol-1-yl)methanesulfonyl]acetic acid
• IUPAC Traditional name: (5-methyl-3-nitropyrazol-1-yl)methanesulfonylacetic acid
• Synonyms: 2-{[(5-methyl-3-nitro-1H-pyrazol-1-yl)methane]sulfonyl}acetic acid

Database IDs

• MDL Number: MFCD08558201
• PubChem SID: 180669366
• PubChem CID: 19616596

CALCULATED PROPERTIES

• Acid pKa: 2.6119576
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -3.093254
• LogD (pH = 7.4): -3.800124
• Log P: -0.29395658
• Molar Refractivity: 66.8962 cm^3
• Polarizability: 21.432627 Å^3
• Polar Surface Area: 135.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.364

Product Information

• Purity: 95%