4-chloro-2-(1H-pyrazol-1-yl)pyrimidine

• ChemBase ID: 804104
• Molecular Formular: C7H5ClN4
• Molecular Mass: 180.5944
• Monoisotopic Mass: 180.02027386
• SMILES: c1c(nc(nc1)n1nccc1)Cl
• Canonical SMILES: Clc1ccnc(n1)n1cccn1
• InChI: InChI=1S/C7H5ClN4/c8-6-2-4-9-7(11-6)12-5-1-3-10-12/h1-5H
• InChIKey: IRNNDQVQROYQKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(1H-pyrazol-1-yl)pyrimidine
• IUPAC Traditional name: 4-chloro-2-(pyrazol-1-yl)pyrimidine
• Synonyms: 4-CHLORO-2-(1H-PYRAZOL-1-YL)PYRIMIDINE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6385366
• LogD (pH = 7.4): 1.6385615
• Log P: 1.6385618
• Molar Refractivity: 46.8961 cm^3
• Polarizability: 16.94883 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%