6-chloro-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)pyridazin-3-amine

• ChemBase ID: 233980
• Molecular Formular: C14H12ClN5
• Molecular Mass: 285.73158
• Monoisotopic Mass: 285.07812309
• SMILES: c1(n(nc(c1)C)c1ccccc1)Nc1nnc(Cl)cc1
• Canonical SMILES: Cc1nn(c(c1)Nc1ccc(nn1)Cl)c1ccccc1
• InChI: InChI=1S/C14H12ClN5/c1-10-9-14(16-13-8-7-12(15)17-18-13)20(19-10)11-5-3-2-4-6-11/h2-9H,1H3,(H,16,18)
• InChIKey: LWGJAMPEUMEJHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)pyridazin-3-amine
• IUPAC Traditional name: 6-chloro-N-(5-methyl-2-phenylpyrazol-3-yl)pyridazin-3-amine
• Synonyms: 6-chloro-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)pyridazin-3-amine

Database IDs

• MDL Number: MFCD05263226
• PubChem SID: 164289890
• PubChem CID: 6407604

CALCULATED PROPERTIES

• Acid pKa: 14.535243
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.937202
• LogD (pH = 7.4): 2.9408417
• Log P: 2.9408882
• Molar Refractivity: 80.6367 cm^3
• Polarizability: 30.045328 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.348

Product Information

• Purity: 95%