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

• ChemBase ID: 256946
• Molecular Formular: C12H10F2N2O
• Molecular Mass: 236.2174064
• Monoisotopic Mass: 236.07611939
• SMILES: n1(nc(c(c1C)C=O)C)c1c(cc(cc1)F)F
• Canonical SMILES: O=Cc1c(C)nn(c1C)c1ccc(cc1F)F
• InChI: InChI=1S/C12H10F2N2O/c1-7-10(6-17)8(2)16(15-7)12-4-3-9(13)5-11(12)14/h3-6H,1-2H3
• InChIKey: INEVOTSMFVMARO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09933362
• PubChem SID: 164312856
• PubChem CID: 24694840

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.387629
• LogD (pH = 7.4): 2.3878987
• Log P: 2.387902
• Molar Refractivity: 61.1777 cm^3
• Polarizability: 22.226433 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 3.049

Product Information

• Purity: 95%