5-chloro-1-(4-fluorophenyl)-3-methyl-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 228979
• Molecular Formular: C11H8ClFN2O
• Molecular Mass: 238.6454232
• Monoisotopic Mass: 238.03091879
• SMILES: n1(c(c(c(n1)C)C=O)Cl)c1ccc(cc1)F
• Canonical SMILES: O=Cc1c(C)nn(c1Cl)c1ccc(cc1)F
• InChI: InChI=1S/C11H8ClFN2O/c1-7-10(6-16)11(12)15(14-7)9-4-2-8(13)3-5-9/h2-6H,1H3
• InChIKey: YVYLXEJFBVNCRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1-(4-fluorophenyl)-3-methyl-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carbaldehyde
• Synonyms: 5-chloro-1-(4-fluorophenyl)-3-methyl-1H-pyrazole-4-carbaldehyde

Database IDs

• CAS Number: 377767-11-8
• MDL Number: MFCD02711490
• PubChem SID: 164284889
• PubChem CID: 2329098

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3646562
• LogD (pH = 7.4): 2.3646936
• Log P: 2.364694
• Molar Refractivity: 60.6175 cm^3
• Polarizability: 22.697342 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.348

Product Information

• Purity: 95%