4-chloro-2,5-dimethyl-6-(1H-pyrazol-1-yl)pyrimidine

• ChemBase ID: 235814
• Molecular Formular: C9H9ClN4
• Molecular Mass: 208.64756
• Monoisotopic Mass: 208.05157399
• SMILES: c1(c(c(nc(n1)C)Cl)C)n1nccc1
• Canonical SMILES: Cc1nc(Cl)c(c(n1)n1cccn1)C
• InChI: InChI=1S/C9H9ClN4/c1-6-8(10)12-7(2)13-9(6)14-5-3-4-11-14/h3-5H,1-2H3
• InChIKey: FGVJBXUMLMMJHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2,5-dimethyl-6-(1H-pyrazol-1-yl)pyrimidine
• IUPAC Traditional name: 4-chloro-2,5-dimethyl-6-(pyrazol-1-yl)pyrimidine
• Synonyms: 4-chloro-2,5-dimethyl-6-(1H-pyrazol-1-yl)pyrimidine

Database IDs

• MDL Number: MFCD18874499
• PubChem SID: 164291724
• PubChem CID: 63730198

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5325608
• LogD (pH = 7.4): 2.5327923
• Log P: 2.5327954
• Molar Refractivity: 56.9292 cm^3
• Polarizability: 20.448086 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61 - 63°C
• Hydrophobicity(logP): 1.89

Product Information

• Purity: 95%