7-aminopyrazolo[1,5-a]pyrimidine-6-carboxylic acid

• ChemBase ID: 74695
• Molecular Formular: C7H6N4O2
• Molecular Mass: 178.14814
• Monoisotopic Mass: 178.04907545
• SMILES: n1ccc2n1c(c(cn2)C(=O)O)N
• Canonical SMILES: OC(=O)c1cnc2n(c1N)ncc2
• InChI: InChI=1S/C7H6N4O2/c8-6-4(7(12)13)3-9-5-1-2-10-11(5)6/h1-3H,8H2,(H,12,13)
• InChIKey: YUMBOSULVMIULD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-aminopyrazolo[1,5-a]pyrimidine-6-carboxylic acid
• IUPAC Traditional name: 7-aminopyrazolo[1,5-a]pyrimidine-6-carboxylic acid
• Synonyms: 7-Aminopyrazolo[1,5-a]pyrimidine-6-carboxylic acid

Database IDs

• CAS Number: 68262-33-9
• MDL Number: MFCD00973861
• PubChem SID: 162039614
• PubChem CID: 20393623

CALCULATED PROPERTIES

• Acid pKa: 4.4098873
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.9915897
• LogD (pH = 7.4): -2.7326348
• Log P: 0.22092058
• Molar Refractivity: 54.9835 cm^3
• Polarizability: 15.982508 Å^3
• Polar Surface Area: 93.51 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant