3-chloro-6-(1-methyl-1H-pyrazol-4-yl)pyridazine

• ChemBase ID: 283080
• Molecular Formular: C8H7ClN4
• Molecular Mass: 194.62098
• Monoisotopic Mass: 194.03592392
• SMILES: c1(cn(nc1)C)c1nnc(cc1)Cl
• Canonical SMILES: Clc1ccc(nn1)c1cnn(c1)C
• InChI: InChI=1S/C8H7ClN4/c1-13-5-6(4-10-13)7-2-3-8(9)12-11-7/h2-5H,1H3
• InChIKey: LIRXMNGKIROHGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-(1-methyl-1H-pyrazol-4-yl)pyridazine
• IUPAC Traditional name: 3-chloro-6-(1-methylpyrazol-4-yl)pyridazine
• Synonyms: 3-chloro-6-(1-methyl-1H-pyrazol-4-yl)pyridazine

Database IDs

• MDL Number: MFCD16109166
• PubChem SID: 180668611
• PubChem CID: 54595607

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0609277
• LogD (pH = 7.4): 1.0609607
• Log P: 1.060961
• Molar Refractivity: 63.2981 cm^3
• Polarizability: 20.02032 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188 - 190°C
• Hydrophobicity(logP): 0.589

Product Information

• Purity: 95%