2-chloro-4-(4-methyl-1H-pyrazol-1-yl)pyridine

• ChemBase ID: 278136
• Molecular Formular: C9H8ClN3
• Molecular Mass: 193.63292
• Monoisotopic Mass: 193.04067495
• SMILES: n1(ncc(c1)C)c1cc(ncc1)Cl
• Canonical SMILES: Cc1cnn(c1)c1ccnc(c1)Cl
• InChI: InChI=1S/C9H8ClN3/c1-7-5-12-13(6-7)8-2-3-11-9(10)4-8/h2-6H,1H3
• InChIKey: DFCOBHSRCIIZQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-(4-methyl-1H-pyrazol-1-yl)pyridine
• IUPAC Traditional name: 2-chloro-4-(4-methylpyrazol-1-yl)pyridine
• Synonyms: 2-chloro-4-(4-methyl-1H-pyrazol-1-yl)pyridine

Database IDs

• MDL Number: MFCD18885929
• PubChem SID: 164334046
• PubChem CID: 54594830

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1714983
• LogD (pH = 7.4): 2.1789393
• Log P: 2.1790352
• Molar Refractivity: 53.1701 cm^3
• Polarizability: 20.199394 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.119

Product Information

• Purity: 95%