ethyl 1-(4-fluorophenyl)-5-iodo-1H-pyrazole-4-carboxylate

• ChemBase ID: 41471
• Molecular Formular: C12H10FIN2O2
• Molecular Mass: 360.1228732
• Monoisotopic Mass: 359.97710379
• SMILES: c1(c(cnn1c1ccc(cc1)F)C(=O)OCC)I
• Canonical SMILES: CCOC(=O)c1cnn(c1I)c1ccc(cc1)F
• InChI: InChI=1S/C12H10FIN2O2/c1-2-18-12(17)10-7-15-16(11(10)14)9-5-3-8(13)4-6-9/h3-7H,2H2,1H3
• InChIKey: CVNIAZNGEPUBBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(4-fluorophenyl)-5-iodo-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 1-(4-fluorophenyl)-5-iodopyrazole-4-carboxylate
• Synonyms: Ethyl 1-(4-fluorophenyl)-5-iodo-1H-pyrazole-4-carboxylate

Database IDs

• MDL Number: MFCD03791218
• PubChem SID: 162046234
• PubChem CID: 2783044

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.520502
• LogD (pH = 7.4): 3.5205035
• Log P: 3.5205035
• Molar Refractivity: 73.0714 cm^3
• Polarizability: 28.70516 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116 °C; 114-116°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%