2-{[4-(1-ethyl-3-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]sulfanyl}acetic acid

• ChemBase ID: 31325
• Molecular Formular: C12H14N4O2S
• Molecular Mass: 278.33016
• Monoisotopic Mass: 278.08374671
• SMILES: c1(c(nn(c1)CC)C)c1nc(ncc1)SCC(=O)O
• Canonical SMILES: CCn1nc(c(c1)c1ccnc(n1)SCC(=O)O)C
• InChI: InChI=1S/C12H14N4O2S/c1-3-16-6-9(8(2)15-16)10-4-5-13-12(14-10)19-7-11(17)18/h4-6H,3,7H2,1-2H3,(H,17,18)
• InChIKey: FVRYVZASXASYBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(1-ethyl-3-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]sulfanyl}acetic acid
• IUPAC Traditional name: {[4-(1-ethyl-3-methylpyrazol-4-yl)pyrimidin-2-yl]sulfanyl}acetic acid
• Synonyms: [4-(1-Ethyl-3-methyl-1H-pyrazol-4-yl)-pyrimidin-2-ylsulfanyl]-acetic acid

Database IDs

• MDL Number: MFCD04970327
• PubChem SID: 160994632
• PubChem CID: 6485395

CALCULATED PROPERTIES

• Acid pKa: 3.4673111
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6205301
• LogD (pH = 7.4): -1.9316964
• Log P: 1.2002485
• Molar Refractivity: 84.6671 cm^3
• Polarizability: 28.951462 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false