3-(3-fluorophenyl)-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 100292
• Molecular Formular: C10H7FN2O
• Molecular Mass: 190.1737832
• Monoisotopic Mass: 190.05424107
• SMILES: n1c(c2cc(ccc2)F)c(c[nH]1)C=O
• Canonical SMILES: O=Cc1c[nH]nc1c1cccc(c1)F
• InChI: InChI=1S/C10H7FN2O/c11-9-3-1-2-7(4-9)10-8(6-14)5-12-13-10/h1-6H,(H,12,13)
• InChIKey: WXVQLDOGLPCKKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-fluorophenyl)-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 3-(3-fluorophenyl)-1H-pyrazole-4-carbaldehyde
• Synonyms: 3-(3-Fluorophenyl)-1H-pyrazole-4-carboxaldehyde; 3-(3-fluorophenyl)-1H-pyrazole-4-carbaldehyde

Database IDs

• CAS Number: 161398-15-8
• MDL Number: MFCD05664576; MFCD20502539
• PubChem SID: 162086446
• PubChem CID: 1417885

CALCULATED PROPERTIES

• Acid pKa: 12.678025
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1656713
• LogD (pH = 7.4): 2.1653612
• Log P: 2.1657097
• Molar Refractivity: 51.31 cm^3
• Polarizability: 19.63834 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant