6-(3,5-dimethyl-1H-pyrazol-1-yl)pyridazine-3-thiol

• ChemBase ID: 252462
• Molecular Formular: C9H10N4S
• Molecular Mass: 206.2675
• Monoisotopic Mass: 206.06261734
• SMILES: n1(nc(cc1C)C)c1nnc(S)cc1
• Canonical SMILES: Sc1ccc(nn1)n1nc(cc1C)C
• InChI: InChI=1S/C9H10N4S/c1-6-5-7(2)13(12-6)8-3-4-9(14)11-10-8/h3-5H,1-2H3,(H,11,14)
• InChIKey: ZOFJPDQVHITKDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3,5-dimethyl-1H-pyrazol-1-yl)pyridazine-3-thiol
• IUPAC Traditional name: 6-(3,5-dimethylpyrazol-1-yl)pyridazine-3-thiol
• Synonyms: 6-(3,5-dimethyl-1H-pyrazol-1-yl)pyridazine-3-thiol

Database IDs

• MDL Number: MFCD00795873
• PubChem SID: 164308372
• PubChem CID: 16227230

CALCULATED PROPERTIES

• Acid pKa: 7.63869
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4708261
• LogD (pH = 7.4): 1.2860765
• Log P: 1.4746757
• Molar Refractivity: 60.5041 cm^3
• Polarizability: 21.545 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): -0.021

Product Information

• Purity: 95%