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

• ChemBase ID: 283833
• Molecular Formular: C7H9N3O4S
• Molecular Mass: 231.22906
• Monoisotopic Mass: 231.03137678
• SMILES: c1(nn(c(c1)C)CSCC(=O)O)[N+](=O)[O-]
• Canonical SMILES: OC(=O)CSCn1nc(cc1C)[N+](=O)[O-]
• InChI: InChI=1S/C7H9N3O4S/c1-5-2-6(10(13)14)8-9(5)4-15-3-7(11)12/h2H,3-4H2,1H3,(H,11,12)
• InChIKey: VSQTZAJGBTWAEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08558490
• PubChem SID: 180669364
• PubChem CID: 19616925

CALCULATED PROPERTIES

• Acid pKa: 3.0842013
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.386094
• LogD (pH = 7.4): -2.464532
• Log P: 0.99917
• Molar Refractivity: 66.0481 cm^3
• Polarizability: 20.123667 Å^3
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.245

Product Information

• Purity: 95%