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

• ChemBase ID: 81523
• Molecular Formular: C12H10Cl3N3
• Molecular Mass: 302.5869
• Monoisotopic Mass: 300.99403038
• SMILES: n1(c(c(c(n1)C)/C=N/c1cc(cc(c1)Cl)Cl)Cl)C
• Canonical SMILES: Clc1cc(Cl)cc(c1)/N=C/c1c(C)nn(c1Cl)C
• InChI: InChI=1S/C12H10Cl3N3/c1-7-11(12(15)18(2)17-7)6-16-10-4-8(13)3-9(14)5-10/h3-6H,1-2H3
• InChIKey: YKTMTYCTSFQTGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00122035
• PubChem SID: 162068642
• PubChem CID: 2777418

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9337156
• LogD (pH = 7.4): 3.9338796
• Log P: 3.9338815
• Molar Refractivity: 89.298 cm^3
• Polarizability: 28.52449 Å^3
• Polar Surface Area: 30.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true