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

• ChemBase ID: 249557
• Molecular Formular: C7H10N2O2S
• Molecular Mass: 186.2315
• Monoisotopic Mass: 186.04629857
• SMILES: c1(c([nH]nc1C)C)SCC(=O)O
• Canonical SMILES: OC(=O)CSc1c(C)n[nH]c1C
• InChI: InChI=1S/C7H10N2O2S/c1-4-7(5(2)9-8-4)12-3-6(10)11/h3H2,1-2H3,(H,8,9)(H,10,11)
• InChIKey: WZILZAHTMWGUJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655902
• PubChem SID: 164305467
• PubChem CID: 4962483

CALCULATED PROPERTIES

• Acid pKa: 3.890795
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3791484
• LogD (pH = 7.4): -2.8938963
• Log P: -0.022806546
• Molar Refractivity: 48.4777 cm^3
• Polarizability: 17.9729 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 155°C
• Hydrophobicity(logP): 0.691

Product Information

• Purity: 95%