2-[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methanesulfonyl]acetic acid

• ChemBase ID: 283521
• Molecular Formular: C8H11N3O6S
• Molecular Mass: 277.25444
• Monoisotopic Mass: 277.03685609
• SMILES: c1(c(n(nc1C)CS(=O)(=O)CC(=O)O)C)[N+](=O)[O-]
• Canonical SMILES: OC(=O)CS(=O)(=O)Cn1nc(c(c1C)[N+](=O)[O-])C
• InChI: InChI=1S/C8H11N3O6S/c1-5-8(11(14)15)6(2)10(9-5)4-18(16,17)3-7(12)13/h3-4H2,1-2H3,(H,12,13)
• InChIKey: KBIIJQXUUQRLCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methanesulfonyl]acetic acid
• IUPAC Traditional name: (3,5-dimethyl-4-nitropyrazol-1-yl)methanesulfonylacetic acid
• Synonyms: 2-{[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methane]sulfonyl}acetic acid

Database IDs

• MDL Number: MFCD05862149
• PubChem SID: 180669052
• PubChem CID: 19621761

CALCULATED PROPERTIES

• Acid pKa: 2.732471
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -3.5016625
• LogD (pH = 7.4): -4.2594767
• Log P: -0.99286014
• Molar Refractivity: 71.1742 cm^3
• Polarizability: 23.149242 Å^3
• Polar Surface Area: 135.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.255

Product Information

• Purity: 95%