ethyl 5-chloro-4-formyl-1-methyl-1H-pyrazole-3-carboxylate

• ChemBase ID: 76162
• Molecular Formular: C8H9ClN2O3
• Molecular Mass: 216.62166
• Monoisotopic Mass: 216.03016984
• SMILES: n1c(C(=O)OCC)c(c(n1C)Cl)C=O
• Canonical SMILES: CCOC(=O)c1nn(c(c1C=O)Cl)C
• InChI: InChI=1S/C8H9ClN2O3/c1-3-14-8(13)6-5(4-12)7(9)11(2)10-6/h4H,3H2,1-2H3
• InChIKey: QEPOBLYUNYIKSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-chloro-4-formyl-1-methyl-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: ethyl 5-chloro-4-formyl-1-methylpyrazole-3-carboxylate
• Synonyms: 5-Chloro-3-(ethoxycarbonyl)-1-methyl-1H-pyrazole-4-carboxaldehyde; ethyl 5-chloro-4-formyl-1-methyl-1H-pyrazole-3-carboxylate

Database IDs

• CAS Number: 946061-21-8
• PubChem SID: 162104364
• PubChem CID: 26370412

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.97879875
• LogD (pH = 7.4): 0.9787988
• Log P: 0.9787988
• Molar Refractivity: 62.7532 cm^3
• Polarizability: 19.175741 Å^3
• Polar Surface Area: 61.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%