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

• ChemBase ID: 38008
• Molecular Formular: C6H7N3O4S
• Molecular Mass: 217.20248
• Monoisotopic Mass: 217.01572672
• SMILES: c1([N+](=O)[O-])c([nH]nc1C)SCC(=O)O
• Canonical SMILES: OC(=O)CSc1[nH]nc(c1[N+](=O)[O-])C
• InChI: InChI=1S/C6H7N3O4S/c1-3-5(9(12)13)6(8-7-3)14-2-4(10)11/h2H2,1H3,(H,7,8)(H,10,11)
• InChIKey: JGDROEATVKVVNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00464488
• PubChem SID: 161001315
• PubChem CID: 1548238

CALCULATED PROPERTIES

• Acid pKa: 2.7346056
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.4897907
• LogD (pH = 7.4): -3.305442
• Log P: 0.07145865
• Molar Refractivity: 49.906 cm^3
• Polarizability: 18.304823 Å^3
• Polar Surface Area: 111.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.578

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%