3-carbamoylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid

• ChemBase ID: 241235
• Molecular Formular: C8H6N4O3
• Molecular Mass: 206.15824
• Monoisotopic Mass: 206.04399007
• SMILES: n12c(c(cn2)C(=O)N)nccc1C(=O)O
• Canonical SMILES: NC(=O)c1cnn2c1nccc2C(=O)O
• InChI: InChI=1S/C8H6N4O3/c9-6(13)4-3-11-12-5(8(14)15)1-2-10-7(4)12/h1-3H,(H2,9,13)(H,14,15)
• InChIKey: UCSHYAPSHZJSEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-carbamoylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid
• IUPAC Traditional name: 3-carbamoylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid
• Synonyms: 3-carbamoylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid

Database IDs

• PubChem SID: 164297145
• PubChem CID: 71756737

CALCULATED PROPERTIES

• Acid pKa: 3.3802369
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.0255604
• LogD (pH = 7.4): -4.3267
• Log P: -0.91880304
• Molar Refractivity: 59.9857 cm^3
• Polarizability: 17.778168 Å^3
• Polar Surface Area: 110.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): -0.567

Product Information

• Purity: 95%