5-oxo-1H,5H-pyrazolo[1,5-a]quinazoline-3-carboxylic acid

• ChemBase ID: 259549
• Molecular Formular: C11H7N3O3
• Molecular Mass: 229.19158
• Monoisotopic Mass: 229.0487411
• SMILES: c12nc(=O)c3c(n1[nH]cc2C(=O)O)cccc3
• Canonical SMILES: OC(=O)c1c[nH]n2c1nc(=O)c1c2cccc1
• InChI: InChI=1S/C11H7N3O3/c15-10-6-3-1-2-4-8(6)14-9(13-10)7(5-12-14)11(16)17/h1-5,12H,(H,16,17)
• InChIKey: IQDHTTNSRSYYJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxo-1H,5H-pyrazolo[1,5-a]quinazoline-3-carboxylic acid
• IUPAC Traditional name: 5-oxo-1H-pyrazolo[1,5-a]quinazoline-3-carboxylic acid
• Synonyms: 8-oxo-2,3,7-triazatricyclo[7.4.0.0^{2,6}]trideca-1(9),4,6,10,12-pentaene-5-carboxylic acid

Database IDs

• MDL Number: MFCD12197014
• PubChem SID: 164315459
• PubChem CID: 2727415

CALCULATED PROPERTIES

• Acid pKa: 3.5128725
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.1164873
• LogD (pH = 7.4): -3.1235523
• Log P: 0.24951708
• Molar Refractivity: 79.0406 cm^3
• Polarizability: 21.476217 Å^3
• Polar Surface Area: 82.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 268 - 270°C
• Hydrophobicity(logP): 0.7

Product Information

• Purity: 95%