4,6-dichloro-2-(1H-pyrazol-1-yl)pyrimidine

• ChemBase ID: 804863
• Molecular Formular: C7H4Cl2N4
• Molecular Mass: 215.03946
• Monoisotopic Mass: 213.98130151
• SMILES: c1c(nc(nc1Cl)n1nccc1)Cl
• Canonical SMILES: Clc1cc(Cl)nc(n1)n1cccn1
• InChI: InChI=1S/C7H4Cl2N4/c8-5-4-6(9)12-7(11-5)13-3-1-2-10-13/h1-4H
• InChIKey: OXJNIWYXMBIUPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dichloro-2-(1H-pyrazol-1-yl)pyrimidine
• IUPAC Traditional name: 4,6-dichloro-2-(pyrazol-1-yl)pyrimidine
• Synonyms: 2-(1H-PYRAZOL-1-YL)-4,6-DICHLOROPYRIMIDINE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4627585
• LogD (pH = 7.4): 2.4627833
• Log P: 2.4627836
• Molar Refractivity: 52.7622 cm^3
• Polarizability: 18.965776 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%