4-chloro-2-methyl-6-(1H-pyrazol-1-yl)pyrimidine

• ChemBase ID: 75496
• Molecular Formular: C8H7ClN4
• Molecular Mass: 194.62098
• Monoisotopic Mass: 194.03592392
• SMILES: n1cccn1c1nc(nc(c1)Cl)C
• Canonical SMILES: Clc1nc(C)nc(c1)n1cccn1
• InChI: InChI=1S/C8H7ClN4/c1-6-11-7(9)5-8(12-6)13-4-2-3-10-13/h2-5H,1H3
• InChIKey: CVEVLWOIJHYNBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-methyl-6-(1H-pyrazol-1-yl)pyrimidine
• IUPAC Traditional name: 4-chloro-2-methyl-6-(pyrazol-1-yl)pyrimidine
• Synonyms: 4-chloro-2-methyl-6-(1H-pyrazol-1-yl)pyrimidine; 4-Chloro-2-methyl-6-(1H-pyrazol-1-yl)-1,3-diazine; 1-(6-Chloro-2-methylpyrimidin-4-yl)-1H-pyrazole; 4-Chloro-2-methyl-6-(1H-pyrazol-1-yl)pyrimidine 98%

Database IDs

• CAS Number: 957035-38-0
• MDL Number: MFCD00297195
• PubChem SID: 162040414
• PubChem CID: 26369841

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0326488
• LogD (pH = 7.4): 2.0329843
• Log P: 2.0329885
• Molar Refractivity: 51.888 cm^3
• Polarizability: 18.693432 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold