3-chloro-1-[(pyridin-4-yl)methyl]-1H-indazole

• ChemBase ID: 812999
• Molecular Formular: C13H10ClN3
• Molecular Mass: 243.6916
• Monoisotopic Mass: 243.05632502
• SMILES: c1(nn(c2ccccc12)Cc1ccncc1)Cl
• Canonical SMILES: Clc1nn(c2c1cccc2)Cc1ccncc1
• InChI: InChI=1S/C13H10ClN3/c14-13-11-3-1-2-4-12(11)17(16-13)9-10-5-7-15-8-6-10/h1-8H,9H2
• InChIKey: LMDFXEYYHGRFIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-1-[(pyridin-4-yl)methyl]-1H-indazole
• IUPAC Traditional name: 3-chloro-1-(pyridin-4-ylmethyl)indazole
• Synonyms: 3-CHLORO-1-PYRIDIN-4-YLMETHYL-1H-INDAZOLE

Database IDs

• CAS Number: 885272-01-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5776
• LogD (pH = 7.4): 2.7481735
• Log P: 2.7510064
• Molar Refractivity: 79.6109 cm^3
• Polarizability: 27.050898 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%