ethyl 2-(5-chloro-4-formyl-3-methyl-1H-pyrazol-1-yl)acetate

• ChemBase ID: 41912
• Molecular Formular: C9H11ClN2O3
• Molecular Mass: 230.64824
• Monoisotopic Mass: 230.0458199
• SMILES: n1(c(c(c(n1)C)C=O)Cl)CC(=O)OCC
• Canonical SMILES: CCOC(=O)Cn1nc(c(c1Cl)C=O)C
• InChI: InChI=1S/C9H11ClN2O3/c1-3-15-8(14)4-12-9(10)7(5-13)6(2)11-12/h5H,3-4H2,1-2H3
• InChIKey: NNCHLZCPHSGERF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(5-chloro-4-formyl-3-methyl-1H-pyrazol-1-yl)acetate
• IUPAC Traditional name: ethyl 2-(5-chloro-4-formyl-3-methylpyrazol-1-yl)acetate
• Synonyms: Ethyl 2-(5-chloro-4-formyl-3-methyl-1H-pyrazol-1-yl)acetate

Database IDs

• CAS Number: 263553-80-6
• MDL Number: MFCD01837169
• PubChem SID: 162046675
• PubChem CID: 737985

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5446487
• LogD (pH = 7.4): 0.54471815
• Log P: 0.54471904
• Molar Refractivity: 66.5451 cm^3
• Polarizability: 20.999353 Å^3
• Polar Surface Area: 61.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66 - 68 °C; 66-68°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%