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

• ChemBase ID: 61067
• Molecular Formular: C11H13N3O2
• Molecular Mass: 219.23982
• Monoisotopic Mass: 219.10077667
• SMILES: c12n(nc(c1C(=O)OC)C)c(cc(n2)C)C
• Canonical SMILES: COC(=O)c1c(C)nn2c1nc(C)cc2C
• InChI: InChI=1S/C11H13N3O2/c1-6-5-7(2)14-10(12-6)9(8(3)13-14)11(15)16-4/h5H,1-4H3
• InChIKey: LUXIYYASGSQWJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13816226
• PubChem SID: 162026808
• PubChem CID: 43839794

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1187158
• LogD (pH = 7.4): 1.1187508
• Log P: 1.1187513
• Molar Refractivity: 70.1316 cm^3
• Polarizability: 22.143568 Å^3
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false