1-(2-fluoroethyl)-3,5-dimethyl-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 238960
• Molecular Formular: C8H11FN2O
• Molecular Mass: 170.1841432
• Monoisotopic Mass: 170.0855412
• SMILES: c1(c(n(nc1C)CCF)C)C=O
• Canonical SMILES: FCCn1nc(c(c1C)C=O)C
• InChI: InChI=1S/C8H11FN2O/c1-6-8(5-12)7(2)11(10-6)4-3-9/h5H,3-4H2,1-2H3
• InChIKey: IDEKTUKLDOASPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluoroethyl)-3,5-dimethyl-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 1-(2-fluoroethyl)-3,5-dimethylpyrazole-4-carbaldehyde
• Synonyms: 1-(2-fluoroethyl)-3,5-dimethyl-1H-pyrazole-4-carbaldehyde

Database IDs

• MDL Number: MFCD18459113
• PubChem SID: 164294870
• PubChem CID: 54775516

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6448879
• LogD (pH = 7.4): 0.6455214
• Log P: 0.64552945
• Molar Refractivity: 55.8868 cm^3
• Polarizability: 15.941452 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.787

Product Information

• Purity: 95%