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

• ChemBase ID: 283826
• Molecular Formular: C9H14N2O2S
• Molecular Mass: 214.28466
• Monoisotopic Mass: 214.0775987
• SMILES: c1(c(nn(c1)C)C)CSCCC(=O)O
• Canonical SMILES: Cc1nn(cc1CSCCC(=O)O)C
• InChI: InChI=1S/C9H14N2O2S/c1-7-8(5-11(2)10-7)6-14-4-3-9(12)13/h5H,3-4,6H2,1-2H3,(H,12,13)
• InChIKey: QFRFYAIOKZBWIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04970141
• PubChem SID: 180669357
• PubChem CID: 19614636

CALCULATED PROPERTIES

• Acid pKa: 4.2427435
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.29591674
• LogD (pH = 7.4): -2.0117338
• Log P: 0.7863988
• Molar Refractivity: 67.8816 cm^3
• Polarizability: 21.633406 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.736

Product Information

• Purity: 95%