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

• ChemBase ID: 115033
• Molecular Formular: C12H11FN2O
• Molecular Mass: 218.2269432
• Monoisotopic Mass: 218.0855412
• SMILES: n1(nc(c(c1C)C=O)C)c1c(F)cccc1
• Canonical SMILES: O=Cc1c(C)nn(c1C)c1ccccc1F
• InChI: InChI=1S/C12H11FN2O/c1-8-10(7-16)9(2)15(14-8)12-6-4-3-5-11(12)13/h3-7H,1-2H3
• InChIKey: QDFMDBVEXHHRNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09933632
• PubChem SID: 162099851
• PubChem CID: 24695081

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.244927
• LogD (pH = 7.4): 2.2451966
• Log P: 2.2452002
• Molar Refractivity: 60.9613 cm^3
• Polarizability: 22.496067 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.129

Product Information

• Purity: 95+%