3-(ethoxycarbonyl)pyrazolo[1,5-a]pyrimidine-7-carboxylic acid

• ChemBase ID: 241234
• Molecular Formular: C10H9N3O4
• Molecular Mass: 235.19616
• Monoisotopic Mass: 235.05930578
• SMILES: n12c(c(cn2)C(=O)OCC)nccc1C(=O)O
• Canonical SMILES: CCOC(=O)c1cnn2c1nccc2C(=O)O
• InChI: InChI=1S/C10H9N3O4/c1-2-17-10(16)6-5-12-13-7(9(14)15)3-4-11-8(6)13/h3-5H,2H2,1H3,(H,14,15)
• InChIKey: WQZHWQNQGATNGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(ethoxycarbonyl)pyrazolo[1,5-a]pyrimidine-7-carboxylic acid
• IUPAC Traditional name: 3-(ethoxycarbonyl)pyrazolo[1,5-a]pyrimidine-7-carboxylic acid
• Synonyms: 3-(ethoxycarbonyl)pyrazolo[1,5-a]pyrimidine-7-carboxylic acid

Database IDs

• PubChem SID: 164297144
• PubChem CID: 71756736

CALCULATED PROPERTIES

• Acid pKa: 3.377646
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5182834
• LogD (pH = 7.4): -2.8176646
• Log P: 0.5908416
• Molar Refractivity: 67.6812 cm^3
• Polarizability: 21.173433 Å^3
• Polar Surface Area: 93.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.005

Product Information

• Purity: 95%