7-(chloromethyl)-5-hydroxypyrazolo[1,5-a]pyrimidine-2-carboxylic acid

• ChemBase ID: 122196
• Molecular Formular: C8H6ClN3O3
• Molecular Mass: 227.60454
• Monoisotopic Mass: 227.00976875
• SMILES: c12n(nc(c1)C(=O)O)c(cc(n2)O)CCl
• Canonical SMILES: ClCc1cc(O)nc2n1nc(c2)C(=O)O
• InChI: InChI=1S/C8H6ClN3O3/c9-3-4-1-7(13)10-6-2-5(8(14)15)11-12(4)6/h1-2H,3H2,(H,10,13)(H,14,15)
• InChIKey: WJXYANQIRGFTJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(chloromethyl)-5-hydroxypyrazolo[1,5-a]pyrimidine-2-carboxylic acid
• IUPAC Traditional name: 7-(chloromethyl)-5-hydroxypyrazolo[1,5-a]pyrimidine-2-carboxylic acid
• Synonyms: 7-(chloromethyl)-5-hydroxypyrazolo[1,5-a]pyrimidine-2-carboxylic acid

Database IDs

• PubChem SID: 162216549
• PubChem CID: 7018659

CALCULATED PROPERTIES

• Acid pKa: 3.13237
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8462777
• LogD (pH = 7.4): -1.9643755
• Log P: 1.4945413
• Molar Refractivity: 62.6966 cm^3
• Polarizability: 19.244316 Å^3
• Polar Surface Area: 87.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true