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

• ChemBase ID: 259618
• Molecular Formular: C8H7ClN4
• Molecular Mass: 194.62098
• Monoisotopic Mass: 194.03592392
• SMILES: n1(nc(cc1)C)c1nnc(cc1)Cl
• Canonical SMILES: Clc1ccc(nn1)n1ccc(n1)C
• InChI: InChI=1S/C8H7ClN4/c1-6-4-5-13(12-6)8-3-2-7(9)10-11-8/h2-5H,1H3
• InChIKey: UPFYZRLXPPXQOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09879088
• PubChem SID: 164315528
• PubChem CID: 39869129

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4114014
• LogD (pH = 7.4): 1.4116681
• Log P: 1.4116715
• Molar Refractivity: 52.8972 cm^3
• Polarizability: 18.702353 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 1.5

Product Information

• Purity: 95%