7-chloro-4-methyl-1-phenyl-1H-pyrazolo[3,4-d]pyridazine

• ChemBase ID: 117919
• Molecular Formular: C12H9ClN4
• Molecular Mass: 244.67966
• Monoisotopic Mass: 244.05157399
• SMILES: c12n(ncc1c(nnc2Cl)C)c1ccccc1
• Canonical SMILES: Clc1nnc(c2c1n(nc2)c1ccccc1)C
• InChI: InChI=1S/C12H9ClN4/c1-8-10-7-14-17(9-5-3-2-4-6-9)11(10)12(13)16-15-8/h2-7H,1H3
• InChIKey: RRUMUCVWQIBJNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-4-methyl-1-phenyl-1H-pyrazolo[3,4-d]pyridazine
• IUPAC Traditional name: 7-chloro-4-methyl-1-phenylpyrazolo[3,4-d]pyridazine
• Synonyms: 7-chloro-4-methyl-1-phenyl-1H-pyrazolo[3,4-d]pyridazine

Database IDs

• MDL Number: MFCD16631861
• PubChem SID: 162089869
• PubChem CID: 45496696

CALCULATED PROPERTIES

• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.831816
• LogD (pH = 7.4): 1.8360378
• Log P: 1.8360919
• Molar Refractivity: 68.9114 cm^3
• Polarizability: 26.867302 Å^3

PROPERTIES

Physical Property

• Partition Coefficient: 3.42353

Product Information

• Purity: 95+%