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

• ChemBase ID: 283556
• Molecular Formular: C8H11ClN2O2S
• Molecular Mass: 234.70314
• Monoisotopic Mass: 234.02297628
• SMILES: n1(nc(c(c1C)Cl)C)CSCC(=O)O
• Canonical SMILES: OC(=O)CSCn1nc(c(c1C)Cl)C
• InChI: InChI=1S/C8H11ClN2O2S/c1-5-8(9)6(2)11(10-5)4-14-3-7(12)13/h3-4H2,1-2H3,(H,12,13)
• InChIKey: KLEFKPOMCOXBCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04970054
• PubChem SID: 180669087
• PubChem CID: 19576658

CALCULATED PROPERTIES

• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.7031474
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.65538865
• LogD (pH = 7.4): -2.1277118
• Log P: 0.9710773
• Molar Refractivity: 67.8062 cm^3
• Polarizability: 21.783907 Å^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.378

Product Information

• Purity: 95%