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

• ChemBase ID: 81507
• Molecular Formular: C12H17ClN2O4S2
• Molecular Mass: 352.85738
• Monoisotopic Mass: 352.03182671
• SMILES: n1c(c(c(n1C)Cl)C(SCCC(=O)O)SCCC(=O)O)C
• Canonical SMILES: OC(=O)CCSC(c1c(C)nn(c1Cl)C)SCCC(=O)O
• InChI: InChI=1S/C12H17ClN2O4S2/c1-7-10(11(13)15(2)14-7)12(20-5-3-8(16)17)21-6-4-9(18)19/h12H,3-6H2,1-2H3,(H,16,17)(H,18,19)
• InChIKey: GBVLVVNRXZSOQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[(2-carboxyethyl)sulfanyl](5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl}sulfanyl)propanoic acid
• IUPAC Traditional name: 3-({[(2-carboxyethyl)sulfanyl](5-chloro-1,3-dimethylpyrazol-4-yl)methyl}sulfanyl)propanoic acid
• Synonyms: 3-{[[(2-carboxyethyl)thio](5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]thio}propanoic acid

Database IDs

• MDL Number: MFCD00121972
• PubChem SID: 162068626
• PubChem CID: 2777398

CALCULATED PROPERTIES

• Acid pKa: 3.6302056
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2465261
• LogD (pH = 7.4): -4.4903355
• Log P: 1.6591272
• Molar Refractivity: 95.4712 cm^3
• Polarizability: 32.79674 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true