3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid

• ChemBase ID: 38034
• Molecular Formular: C8H6ClN3O2
• Molecular Mass: 211.60514
• Monoisotopic Mass: 211.01485413
• SMILES: c12n(nc(c1Cl)C(=O)O)cc(cn2)C
• Canonical SMILES: Cc1cnc2n(c1)nc(c2Cl)C(=O)O
• InChI: InChI=1S/C8H6ClN3O2/c1-4-2-10-7-5(9)6(8(13)14)11-12(7)3-4/h2-3H,1H3,(H,13,14)
• InChIKey: PTHOBOPZSDCKOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid
• IUPAC Traditional name: 3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid
• Synonyms: 3-Chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid

Database IDs

• CAS Number: 1015846-76-0
• MDL Number: MFCD09971313
• PubChem SID: 161001341
• PubChem CID: 25220801

CALCULATED PROPERTIES

• Acid pKa: 2.998507
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6501209
• LogD (pH = 7.4): -1.6609043
• Log P: 1.813872
• Molar Refractivity: 60.5038 cm^3
• Polarizability: 18.587877 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false