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

• ChemBase ID: 309358
• Molecular Formular: C11H12ClN3
• Molecular Mass: 221.68608
• Monoisotopic Mass: 221.07197508
• SMILES: n1(nc(cc1C)C)Cc1cnc(Cl)cc1
• Canonical SMILES: Clc1ccc(cn1)Cn1nc(cc1C)C
• InChI: InChI=1S/C11H12ClN3/c1-8-5-9(2)15(14-8)7-10-3-4-11(12)13-6-10/h3-6H,7H2,1-2H3
• InChIKey: BRBWPBUHWRCSJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 956356-31-3
• MDL Number: MFCD04124799

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0602777
• LogD (pH = 7.4): 2.0630248
• Log P: 2.0630598
• Molar Refractivity: 73.0244 cm^3
• Polarizability: 23.047537 Å^3
• Polar Surface Area: 30.71 Å^2