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

• ChemBase ID: 283740
• Molecular Formular: C8H11N3O4S
• Molecular Mass: 245.25564
• Monoisotopic Mass: 245.04702685
• SMILES: c1(c(nn(c1C)CSCC(=O)O)C)[N+](=O)[O-]
• Canonical SMILES: OC(=O)CSCn1nc(c(c1C)[N+](=O)[O-])C
• InChI: InChI=1S/C8H11N3O4S/c1-5-8(11(14)15)6(2)10(9-5)4-16-3-7(12)13/h3-4H2,1-2H3,(H,12,13)
• InChIKey: JIBZDJWNVMUECW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04970048
• PubChem SID: 180669271
• PubChem CID: 19576713

CALCULATED PROPERTIES

• Acid pKa: 3.164869
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.798209
• LogD (pH = 7.4): -2.9194555
• Log P: 0.336178
• Molar Refractivity: 70.3261 cm^3
• Polarizability: 21.852825 Å^3
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.354

Product Information

• Purity: 95%