3-(2-fluorophenyl)-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 236989
• Molecular Formular: C10H7FN2O
• Molecular Mass: 190.1737832
• Monoisotopic Mass: 190.05424107
• SMILES: c1(c(c[nH]n1)C=O)c1c(F)cccc1
• Canonical SMILES: O=Cc1c[nH]nc1c1ccccc1F
• InChI: InChI=1S/C10H7FN2O/c11-9-4-2-1-3-8(9)10-7(6-14)5-12-13-10/h1-6H,(H,12,13)
• InChIKey: BENGWFNHUIVIBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-fluorophenyl)-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 3-(2-fluorophenyl)-1H-pyrazole-4-carbaldehyde
• Synonyms: 3-(2-fluorophenyl)-1H-pyrazole-4-carbaldehyde

Database IDs

• MDL Number: MFCD05181690
• PubChem SID: 164292899
• PubChem CID: 12189263

CALCULATED PROPERTIES

• Acid pKa: 12.417608
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1656952
• LogD (pH = 7.4): 2.1657054
• Log P: 2.1657097
• Molar Refractivity: 51.31 cm^3
• Polarizability: 19.644217 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): 2.691

Product Information

• Purity: 95%