methyl 7-hydroxy-2,5-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylate

• ChemBase ID: 61070
• Molecular Formular: C10H11N3O3
• Molecular Mass: 221.21264
• Monoisotopic Mass: 221.08004123
• SMILES: n12c(c(c(n1)C)C(=O)OC)nc(cc2O)C
• Canonical SMILES: COC(=O)c1c(C)nn2c1nc(C)cc2O
• InChI: InChI=1S/C10H11N3O3/c1-5-4-7(14)13-9(11-5)8(6(2)12-13)10(15)16-3/h4,14H,1-3H3
• InChIKey: WHWHHBDGOTWBPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 7-hydroxy-2,5-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylate
• IUPAC Traditional name: methyl 7-hydroxy-2,5-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylate
• Synonyms: Methyl 7-hydroxy-2,5-dimethylpyrazolo-[1,5-a]pyrimidine-3-carboxylate; methyl 7-hydroxy-2,5-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylate

Database IDs

• MDL Number: MFCD13816228
• PubChem SID: 162026811
• PubChem CID: 43839797

CALCULATED PROPERTIES

• Acid pKa: 8.301173
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.70421994
• LogD (pH = 7.4): 0.6544261
• Log P: 0.7049156
• Molar Refractivity: 66.2161 cm^3
• Polarizability: 21.047235 Å^3
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false