6-[4-(1H-pyrazol-1-yl)phenyl]pyridazin-3-ol

• ChemBase ID: 114194
• Molecular Formular: C13H10N4O
• Molecular Mass: 238.2447
• Monoisotopic Mass: 238.08546096
• SMILES: n1(nccc1)c1ccc(c2nnc(cc2)O)cc1
• Canonical SMILES: Oc1ccc(nn1)c1ccc(cc1)n1cccn1
• InChI: InChI=1S/C13H10N4O/c18-13-7-6-12(15-16-13)10-2-4-11(5-3-10)17-9-1-8-14-17/h1-9H,(H,16,18)
• InChIKey: FHQMBPWUZHIFID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(1H-pyrazol-1-yl)phenyl]pyridazin-3-ol
• IUPAC Traditional name: 6-[4-(pyrazol-1-yl)phenyl]pyridazin-3-ol
• Synonyms: 6-[4-(1{H}-pyrazol-1-yl)phenyl]pyridazin-3-ol

Database IDs

• MDL Number: MFCD16652683
• PubChem SID: 162099434
• PubChem CID: 33676106

CALCULATED PROPERTIES

• Polarizability: 27.196632 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 8.56602
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.185119
• LogD (pH = 7.4): 2.1573124
• Log P: 2.1855898
• Molar Refractivity: 69.1847 cm^3

PROPERTIES

Physical Property

• Partition Coefficient: 2.561

Product Information

• Purity: 95+%