1-(6-chloropyridazin-3-yl)-3-methyl-1H-pyrazol-5-amine

• ChemBase ID: 124538
• Molecular Formular: C8H8ClN5
• Molecular Mass: 209.63562
• Monoisotopic Mass: 209.04682296
• SMILES: n1(c(cc(n1)C)N)c1nnc(cc1)Cl
• Canonical SMILES: Clc1ccc(nn1)n1nc(cc1N)C
• InChI: InChI=1S/C8H8ClN5/c1-5-4-7(10)14(13-5)8-3-2-6(9)11-12-8/h2-4H,10H2,1H3
• InChIKey: XKVWBZNDARWWSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-chloropyridazin-3-yl)-3-methyl-1H-pyrazol-5-amine
• IUPAC Traditional name: 2-(6-chloropyridazin-3-yl)-5-methylpyrazol-3-amine
• Synonyms: 1-(6-chloropyridazin-3-yl)-3-methyl-1H-pyrazol-5-amine

Database IDs

• PubChem SID: 162218891
• PubChem CID: 6408845

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6647821
• LogD (pH = 7.4): 0.67194444
• Log P: 0.6720365
• Molar Refractivity: 56.8509 cm^3
• Polarizability: 19.860151 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true