7-(furan-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

• ChemBase ID: 18370
• Molecular Formular: C11H7N3O3
• Molecular Mass: 229.19158
• Monoisotopic Mass: 229.0487411
• SMILES: n12c(c(cn2)C(=O)O)nccc1c1occc1
• Canonical SMILES: OC(=O)c1cnn2c1nccc2c1ccco1
• InChI: InChI=1S/C11H7N3O3/c15-11(16)7-6-13-14-8(3-4-12-10(7)14)9-2-1-5-17-9/h1-6H,(H,15,16)
• InChIKey: NQUFOVSCCDKNAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(furan-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• IUPAC Traditional name: 7-(furan-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• Synonyms: 7-Furan-2-yl-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid; 7-(furan-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD04969261
• PubChem SID: 160981677
• PubChem CID: 6485365

CALCULATED PROPERTIES

• Acid pKa: 3.4660695
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0873559
• LogD (pH = 7.4): -2.4475398
• Log P: 0.93802863
• Molar Refractivity: 68.4344 cm^3
• Polarizability: 22.578587 Å^3
• Polar Surface Area: 80.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.884

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%