ethyl 3-formyl-1H-pyrazole-5-carboxylate

• ChemBase ID: 812719
• Molecular Formular: C7H8N2O3
• Molecular Mass: 168.15002
• Monoisotopic Mass: 168.05349213
• SMILES: [nH]1nc(cc1C(=O)OCC)C=O
• Canonical SMILES: CCOC(=O)c1cc(n[nH]1)C=O
• InChI: InChI=1S/C7H8N2O3/c1-2-12-7(11)6-3-5(4-10)8-9-6/h3-4H,2H2,1H3,(H,8,9)
• InChIKey: DURUTRWXAPRQHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-formyl-1H-pyrazole-5-carboxylate
• IUPAC Traditional name: ethyl 5-formyl-2H-pyrazole-3-carboxylate
• Synonyms: ETHYL 3-FORMYL-1H-PYRAZOLE-5-CARBOXYLATE

Database IDs

• CAS Number: 93290-12-1

CALCULATED PROPERTIES

• LogD (pH = 7.4): 0.4994359
• Log P: 0.9447613
• Molar Refractivity: 42.5956 cm^3
• Polarizability: 15.425007 Å^3
• Polar Surface Area: 72.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 7.116919
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9346502

PROPERTIES

Product Information

• Purity: 98%