5,7-dimethyl-6-(prop-2-en-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

• ChemBase ID: 113402
• Molecular Formular: C12H13N3O2
• Molecular Mass: 231.25052
• Monoisotopic Mass: 231.10077667
• SMILES: c12n(ncc1C(=O)O)c(c(c(n2)C)CC=C)C
• Canonical SMILES: C=CCc1c(C)nc2n(c1C)ncc2C(=O)O
• InChI: InChI=1S/C12H13N3O2/c1-4-5-9-7(2)14-11-10(12(16)17)6-13-15(11)8(9)3/h4,6H,1,5H2,2-3H3,(H,16,17)
• InChIKey: XUPKASLYLOXEFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dimethyl-6-(prop-2-en-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• IUPAC Traditional name: 5,7-dimethyl-6-(prop-2-en-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• Synonyms: 6-Allyl-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD03830237
• PubChem SID: 162098854
• PubChem CID: 3235916

CALCULATED PROPERTIES

• Acid pKa: 3.4693682
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.28311956
• LogD (pH = 7.4): -1.6448585
• Log P: 1.7400577
• Molar Refractivity: 75.0583 cm^3
• Polarizability: 23.558605 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.0

Product Information

• Purity: 95+%