N-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methylidene]-4-fluoroaniline

• ChemBase ID: 95684
• Molecular Formular: C12H11ClFN3
• Molecular Mass: 251.6872432
• Monoisotopic Mass: 251.06255327
• SMILES: n1(c(c(c(n1)C)/C=N/c1ccc(cc1)F)Cl)C
• Canonical SMILES: Fc1ccc(cc1)/N=C/c1c(C)nn(c1Cl)C
• InChI: InChI=1S/C12H11ClFN3/c1-8-11(12(13)17(2)16-8)7-15-10-5-3-9(14)4-6-10/h3-7H,1-2H3
• InChIKey: UPUJDWKJCWQPCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methylidene]-4-fluoroaniline
• IUPAC Traditional name: N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylidene]-4-fluoroaniline
• Synonyms: N1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methylidene]-4-fluoroaniline

Database IDs

• MDL Number: MFCD00105520
• PubChem SID: 162082333
• PubChem CID: 2780228

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8683128
• LogD (pH = 7.4): 2.868492
• Log P: 2.8684943
• Molar Refractivity: 79.9048 cm^3
• Polarizability: 24.406683 Å^3
• Polar Surface Area: 30.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true