4-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-2-hydrazinyl-6-(trifluoromethyl)pyrimidine

• ChemBase ID: 28386
• Molecular Formular: C11H13F3N6
• Molecular Mass: 286.2563296
• Monoisotopic Mass: 286.11537911
• SMILES: c1(c2nc(nc(C(F)(F)F)c2)NN)c(nn(c1)CC)C
• Canonical SMILES: NNc1nc(cc(n1)c1cn(nc1C)CC)C(F)(F)F
• InChI: InChI=1S/C11H13F3N6/c1-3-20-5-7(6(2)19-20)8-4-9(11(12,13)14)17-10(16-8)18-15/h4-5H,3,15H2,1-2H3,(H,16,17,18)
• InChIKey: VJINQPPROOIFAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-2-hydrazinyl-6-(trifluoromethyl)pyrimidine
• IUPAC Traditional name: 4-(1-ethyl-3-methylpyrazol-4-yl)-2-hydrazinyl-6-(trifluoromethyl)pyrimidine
• Synonyms: 4-(1-Ethyl-3-methyl-1H-pyrazol-4-yl)-2-hydrazino-6-(trifluoromethyl)pyrimidine

Database IDs

• MDL Number: MFCD04970350
• PubChem SID: 160991693
• PubChem CID: 7017804

CALCULATED PROPERTIES

• Acid pKa: 14.944373
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3178914
• LogD (pH = 7.4): 2.3205702
• Log P: 2.3329768
• Molar Refractivity: 80.9844 cm^3
• Polarizability: 25.36247 Å^3
• Polar Surface Area: 81.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false