3-chloro-6-[4-(1H-pyrazol-1-yl)phenyl]pyridazine

• ChemBase ID: 114235
• Molecular Formular: C13H9ClN4
• Molecular Mass: 256.69036
• Monoisotopic Mass: 256.05157399
• SMILES: n1(nccc1)c1ccc(c2nnc(cc2)Cl)cc1
• Canonical SMILES: Clc1ccc(nn1)c1ccc(cc1)n1cccn1
• InChI: InChI=1S/C13H9ClN4/c14-13-7-6-12(16-17-13)10-2-4-11(5-3-10)18-9-1-8-15-18/h1-9H
• InChIKey: XCAPEFREZUQFEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16652703
• PubChem SID: 162099166
• PubChem CID: 33676202

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7188582
• LogD (pH = 7.4): 2.7189188
• Log P: 2.7189195
• Molar Refractivity: 72.7564 cm^3
• Polarizability: 28.523502 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.461

Product Information

• Purity: 95+%