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

• ChemBase ID: 115509
• Molecular Formular: C12H10N4S
• Molecular Mass: 242.2996
• Monoisotopic Mass: 242.06261734
• SMILES: c12n(ncc1c(nnc2S)C)c1ccccc1
• Canonical SMILES: Sc1nnc(c2c1n(nc2)c1ccccc1)C
• InChI: InChI=1S/C12H10N4S/c1-8-10-7-13-16(9-5-3-2-4-6-9)11(10)12(17)15-14-8/h2-7H,1H3,(H,15,17)
• InChIKey: PVWLQHDYHGBMFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986589
• PubChem SID: 162101321
• PubChem CID: 33677584

CALCULATED PROPERTIES

• Acid pKa: 7.7941327
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.666979
• LogD (pH = 7.4): 1.5584766
• Log P: 1.6995347
• Molar Refractivity: 71.3686 cm^3
• Polarizability: 28.00336 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.32053

Product Information

• Purity: 95+%