2-{[4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]sulfanyl}acetic acid

• ChemBase ID: 283823
• Molecular Formular: C10H10N4O2S
• Molecular Mass: 250.277
• Monoisotopic Mass: 250.05244658
• SMILES: c1(cn(nc1)C)c1nc(ncc1)SCC(=O)O
• Canonical SMILES: OC(=O)CSc1nccc(n1)c1cnn(c1)C
• InChI: InChI=1S/C10H10N4O2S/c1-14-5-7(4-12-14)8-2-3-11-10(13-8)17-6-9(15)16/h2-5H,6H2,1H3,(H,15,16)
• InChIKey: APGSFPPVHNKFAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]sulfanyl}acetic acid
• IUPAC Traditional name: {[4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]sulfanyl}acetic acid
• Synonyms: 2-{[4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]sulfanyl}acetic acid

Database IDs

• MDL Number: MFCD04970322
• PubChem SID: 180669354
• PubChem CID: 19616709

CALCULATED PROPERTIES

• Acid pKa: 3.3100104
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2173777
• LogD (pH = 7.4): -2.4458745
• Log P: 0.7643641
• Molar Refractivity: 75.327 cm^3
• Polarizability: 25.357286 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.379

Product Information

• Purity: 95%