4-chloro-2-(3-methyl-1H-pyrazol-1-yl)pyrimidine

• ChemBase ID: 804166
• Molecular Formular: C8H7ClN4
• Molecular Mass: 194.62098
• Monoisotopic Mass: 194.03592392
• SMILES: c1c(nc(nc1)n1nc(cc1)C)Cl
• Canonical SMILES: Cc1ccn(n1)c1nccc(n1)Cl
• InChI: InChI=1S/C8H7ClN4/c1-6-3-5-13(12-6)8-10-4-2-7(9)11-8/h2-5H,1H3
• InChIKey: MWSICOJFQGSYIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(3-methyl-1H-pyrazol-1-yl)pyrimidine
• IUPAC Traditional name: 4-chloro-2-(3-methylpyrazol-1-yl)pyrimidine
• Synonyms: 2-(3-METHYL-1H-PYRAZOL-1-YL)-4-CHLOROPYRIMIDINE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7697451
• LogD (pH = 7.4): 1.7699296
• Log P: 1.769932
• Molar Refractivity: 51.4876 cm^3
• Polarizability: 18.700169 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%