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

• ChemBase ID: 96967
• Molecular Formular: C10H7FN2O
• Molecular Mass: 190.1737832
• Monoisotopic Mass: 190.05424107
• SMILES: n1(c2ccccc2F)ncc(c1)C=O
• Canonical SMILES: O=Cc1cnn(c1)c1ccccc1F
• InChI: InChI=1S/C10H7FN2O/c11-9-3-1-2-4-10(9)13-6-8(7-14)5-12-13/h1-7H
• InChIKey: NRBRIIOFOSVFQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluorophenyl)-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 1-(2-fluorophenyl)pyrazole-4-carbaldehyde
• Synonyms: 1-(2-fluorophenyl)-1H-pyrazole-4-carbaldehyde; 1-(2-Fluorophenyl)-1H-pyrazole-4-carboxaldehyde

Database IDs

• CAS Number: 1015845-52-9
• MDL Number: MFCD05864518
• PubChem SID: 162104943
• PubChem CID: 24694112

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9142604
• LogD (pH = 7.4): 1.9142685
• Log P: 1.9142686
• Molar Refractivity: 51.2201 cm^3
• Polarizability: 18.97926 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%