1-(2-fluoroethyl)-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 238959
• Molecular Formular: C6H7FN2O
• Molecular Mass: 142.1309832
• Monoisotopic Mass: 142.05424107
• SMILES: n1n(cc(c1)C=O)CCF
• Canonical SMILES: FCCn1cc(cn1)C=O
• InChI: InChI=1S/C6H7FN2O/c7-1-2-9-4-6(5-10)3-8-9/h3-5H,1-2H2
• InChIKey: HCPBSFSGWBGDQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluoroethyl)-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 1-(2-fluoroethyl)pyrazole-4-carbaldehyde
• Synonyms: 1-(2-fluoroethyl)-1H-pyrazole-4-carbaldehyde

Database IDs

• MDL Number: MFCD22392007
• PubChem SID: 164294869
• PubChem CID: 71756275

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.31457838
• LogD (pH = 7.4): 0.31459773
• Log P: 0.314598
• Molar Refractivity: 46.1456 cm^3
• Polarizability: 12.459442 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.249

Product Information

• Purity: 95%