2-({2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl}sulfanyl)acetic acid

• ChemBase ID: 122662
• Molecular Formular: C16H15N3O2S
• Molecular Mass: 313.3742
• Monoisotopic Mass: 313.08849774
• SMILES: n12c(c(c(n1)C)c1ccccc1)nc(cc2SCC(=O)O)C
• Canonical SMILES: OC(=O)CSc1cc(C)nc2n1nc(c2c1ccccc1)C
• InChI: InChI=1S/C16H15N3O2S/c1-10-8-13(22-9-14(20)21)19-16(17-10)15(11(2)18-19)12-6-4-3-5-7-12/h3-8H,9H2,1-2H3,(H,20,21)
• InChIKey: XJZOHNRAOJPDOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl}sulfanyl)acetic acid
• IUPAC Traditional name: ({2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl}sulfanyl)acetic acid
• Synonyms: 2-((2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)thio)acetic acid

Database IDs

• PubChem SID: 162217015
• PubChem CID: 3731114

CALCULATED PROPERTIES

• Acid pKa: 3.8652782
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.79821914
• LogD (pH = 7.4): -0.7889404
• Log P: 2.3496633
• Molar Refractivity: 96.3372 cm^3
• Polarizability: 34.111694 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true