2-{[4-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-yl]sulfanyl}acetic acid

• ChemBase ID: 283842
• Molecular Formular: C10H10N4O2S
• Molecular Mass: 250.277
• Monoisotopic Mass: 250.05244658
• SMILES: c1(n(ncc1)C)c1nc(ncc1)SCC(=O)O
• Canonical SMILES: Cn1nccc1c1ccnc(n1)SCC(=O)O
• InChI: InChI=1S/C10H10N4O2S/c1-14-8(3-5-12-14)7-2-4-11-10(13-7)17-6-9(15)16/h2-5H,6H2,1H3,(H,15,16)
• InChIKey: HEISHYBLRUKYJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04970331
• PubChem SID: 180669373
• PubChem CID: 19616736

CALCULATED PROPERTIES

• Acid pKa: 3.4469588
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1821393
• LogD (pH = 7.4): -2.4982023
• Log P: 0.69256866
• Molar Refractivity: 75.2045 cm^3
• Polarizability: 25.350115 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.589

Product Information

• Purity: 95%