3-[3-(4-chlorophenyl)-2-ethyl-5-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid

• ChemBase ID: 122664
• Molecular Formular: C18H18ClN3O3
• Molecular Mass: 359.80682
• Monoisotopic Mass: 359.10366913
• SMILES: n12c(c(c(n1)CC)c1ccc(cc1)Cl)[nH]c(c(c2=O)CCC(=O)O)C
• Canonical SMILES: CCc1nn2c(c1c1ccc(cc1)Cl)[nH]c(c(c2=O)CCC(=O)O)C
• InChI: InChI=1S/C18H18ClN3O3/c1-3-14-16(11-4-6-12(19)7-5-11)17-20-10(2)13(8-9-15(23)24)18(25)22(17)21-14/h4-7,20H,3,8-9H2,1-2H3,(H,23,24)
• InChIKey: XBWYBPNCGFNAKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(4-chlorophenyl)-2-ethyl-5-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid
• IUPAC Traditional name: 3-[3-(4-chlorophenyl)-2-ethyl-5-methyl-7-oxo-4H-pyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid
• Synonyms: 3-(3-(4-chlorophenyl)-2-ethyl-5-methyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl)propanoic acid

Database IDs

• PubChem SID: 162217017
• PubChem CID: 16641333

CALCULATED PROPERTIES

• Acid pKa: 3.9230592
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7717156
• LogD (pH = 7.4): 0.1535125
• Log P: 3.3552613
• Molar Refractivity: 97.0299 cm^3
• Polarizability: 37.18753 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true