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

• ChemBase ID: 17034
• Molecular Formular: C6H7N3O5S
• Molecular Mass: 233.20188
• Monoisotopic Mass: 233.01064134
• SMILES: c1(c(c(n[nH]1)C)[N+](=O)[O-])S(=O)CC(=O)O
• Canonical SMILES: OC(=O)CS(=O)c1[nH]nc(c1[N+](=O)[O-])C
• InChI: InChI=1S/C6H7N3O5S/c1-3-5(9(12)13)6(8-7-3)15(14)2-4(10)11/h2H2,1H3,(H,7,8)(H,10,11)
• InChIKey: IZZBZKPDICQHEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04967436
• PubChem SID: 160980341
• PubChem CID: 1257598

CALCULATED PROPERTIES

• Acid pKa: 2.4914904
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.7995262
• LogD (pH = 7.4): -4.558538
• Log P: -1.0409964
• Molar Refractivity: 51.2777 cm^3
• Polarizability: 18.955132 Å^3
• Polar Surface Area: 128.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.351

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%