1-methyl-3-(methylsulfanyl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 246264
• Molecular Formular: C6H8N2O2S
• Molecular Mass: 172.20492
• Monoisotopic Mass: 172.03064851
• SMILES: c1(c(nn(c1)C)SC)C(=O)O
• Canonical SMILES: CSc1nn(cc1C(=O)O)C
• InChI: InChI=1S/C6H8N2O2S/c1-8-3-4(6(9)10)5(7-8)11-2/h3H,1-2H3,(H,9,10)
• InChIKey: VBGILSWSGMBWDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-(methylsulfanyl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-methyl-3-(methylsulfanyl)pyrazole-4-carboxylic acid
• Synonyms: 1-methyl-3-(methylsulfanyl)-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD20659164
• PubChem SID: 164302174
• PubChem CID: 19754707

CALCULATED PROPERTIES

• Acid pKa: 3.3297052
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.87568736
• LogD (pH = 7.4): -2.138838
• Log P: 1.2813635
• Molar Refractivity: 55.29 cm^3
• Polarizability: 16.215458 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.128

Product Information

• Purity: 95%