ethyl 1,5-dimethyl-1H-pyrazole-4-carboxylate

• ChemBase ID: 802840
• Molecular Formular: C8H12N2O2
• Molecular Mass: 168.19308
• Monoisotopic Mass: 168.08987763
• SMILES: n1(ncc(c1C)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1cnn(c1C)C
• InChI: InChI=1S/C8H12N2O2/c1-4-12-8(11)7-5-9-10(3)6(7)2/h5H,4H2,1-3H3
• InChIKey: BUPSXJWSGYSVFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1,5-dimethyl-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 1,5-dimethylpyrazole-4-carboxylate
• Synonyms: ETHYL 1,5-DIMETHYL-1H-PYRAZOLE-4-CARBOXYLATE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9609208
• LogD (pH = 7.4): 0.96095175
• Log P: 0.9609521
• Molar Refractivity: 56.885 cm^3
• Polarizability: 16.965563 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%