3-{2-ethyl-5,7-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}propanoic acid

• ChemBase ID: 122667
• Molecular Formular: C19H21N3O2
• Molecular Mass: 323.38894
• Monoisotopic Mass: 323.16337693
• SMILES: c12n(nc(c1c1ccccc1)CC)c(c(c(n2)C)CCC(=O)O)C
• Canonical SMILES: CCc1nn2c(c1c1ccccc1)nc(c(c2C)CCC(=O)O)C
• InChI: InChI=1S/C19H21N3O2/c1-4-16-18(14-8-6-5-7-9-14)19-20-12(2)15(10-11-17(23)24)13(3)22(19)21-16/h5-9H,4,10-11H2,1-3H3,(H,23,24)
• InChIKey: JRSHHNNBGIRMQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-ethyl-5,7-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}propanoic acid
• IUPAC Traditional name: 3-{2-ethyl-5,7-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}propanoic acid
• Synonyms: 3-(2-ethyl-5,7-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)propanoic acid

Database IDs

• PubChem SID: 162217020
• PubChem CID: 17571621

CALCULATED PROPERTIES

• Acid pKa: 4.1198196
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1443439
• LogD (pH = 7.4): 0.4550175
• Log P: 3.5453525
• Molar Refractivity: 103.778 cm^3
• Polarizability: 36.50338 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true