4-chloro-6-(4-methyl-1H-pyrazol-1-yl)pyrimidine

• ChemBase ID: 311406
• Molecular Formular: C8H7ClN4
• Molecular Mass: 194.62098
• Monoisotopic Mass: 194.03592392
• SMILES: n1(ncc(c1)C)c1cc(ncn1)Cl
• Canonical SMILES: Cc1cnn(c1)c1ncnc(c1)Cl
• InChI: InChI=1S/C8H7ClN4/c1-6-3-12-13(4-6)8-2-7(9)10-5-11-8/h2-5H,1H3
• InChIKey: FMSZLROESHSQPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-(4-methyl-1H-pyrazol-1-yl)pyrimidine
• IUPAC Traditional name: 4-chloro-6-(4-methylpyrazol-1-yl)pyrimidine
• Synonyms: 4-chloro-6-(4-methyl-1H-pyrazol-1-yl)pyrimidine

Database IDs

• CAS Number: 1015845-71-2
• MDL Number: MFCD08691760

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.067591
• LogD (pH = 7.4): 2.067654
• Log P: 2.0676548
• Molar Refractivity: 52.3048 cm^3
• Polarizability: 18.693295 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%