2-chloro-5-[(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)methyl]pyridine

• ChemBase ID: 124571
• Molecular Formular: C11H11Cl2N3
• Molecular Mass: 256.13114
• Monoisotopic Mass: 255.03300273
• SMILES: n1(nc(c(c1C)Cl)C)Cc1cnc(Cl)cc1
• Canonical SMILES: Clc1ccc(cn1)Cn1nc(c(c1C)Cl)C
• InChI: InChI=1S/C11H11Cl2N3/c1-7-11(13)8(2)16(15-7)6-9-3-4-10(12)14-5-9/h3-5H,6H2,1-2H3
• InChIKey: LOLVLRLPWPECQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-[(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)methyl]pyridine
• IUPAC Traditional name: 2-chloro-5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]pyridine
• Synonyms: 2-chloro-5-((4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)methyl)pyridine

Database IDs

• PubChem SID: 162218924
• PubChem CID: 51052013

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6665926
• LogD (pH = 7.4): 2.667098
• Log P: 2.6671045
• Molar Refractivity: 77.8292 cm^3
• Polarizability: 24.98446 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true