3-fluoro-2-(1H-pyrazol-1-yl)benzaldehyde

• ChemBase ID: 50216
• Molecular Formular: C10H7FN2O
• Molecular Mass: 190.1737832
• Monoisotopic Mass: 190.05424107
• SMILES: n1(c2c(C=O)cccc2F)nccc1
• Canonical SMILES: O=Cc1cccc(c1n1cccn1)F
• InChI: InChI=1S/C10H7FN2O/c11-9-4-1-3-8(7-14)10(9)13-6-2-5-12-13/h1-7H
• InChIKey: WOGUYRVJKYRLIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-2-(1H-pyrazol-1-yl)benzaldehyde
• IUPAC Traditional name: 3-fluoro-2-(pyrazol-1-yl)benzaldehyde
• Synonyms: 3-Fluoro-2-(1H-pyrazol-1-yl)benzaldehyde

Database IDs

• MDL Number: MFCD09054724
• PubChem SID: 162054979
• PubChem CID: 53409751

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9142157
• LogD (pH = 7.4): 1.9142679
• Log P: 1.9142686
• Molar Refractivity: 51.2201 cm^3
• Polarizability: 18.978792 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false