2-[(4-chlorophenyl)methyl]-2H-indazole-3-carboxylic acid

• ChemBase ID: 62742
• Molecular Formular: C15H11ClN2O2
• Molecular Mass: 286.71304
• Monoisotopic Mass: 286.05090528
• SMILES: c1(n(nc2c1cccc2)Cc1ccc(Cl)cc1)C(=O)O
• Canonical SMILES: Clc1ccc(cc1)Cn1nc2c(c1C(=O)O)cccc2
• InChI: InChI=1S/C15H11ClN2O2/c16-11-7-5-10(6-8-11)9-18-14(15(19)20)12-3-1-2-4-13(12)17-18/h1-8H,9H2,(H,19,20)
• InChIKey: AVOXZQVCIJTFOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-chlorophenyl)methyl]-2H-indazole-3-carboxylic acid
• IUPAC Traditional name: 2-[(4-chlorophenyl)methyl]indazole-3-carboxylic acid
• Synonyms: 2-(4-Chloro-benzyl)-2H-indazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD18381532
• PubChem SID: 162028481
• PubChem CID: 14420692

CALCULATED PROPERTIES

• Acid pKa: 3.222881
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4258543
• LogD (pH = 7.4): 0.24102876
• Log P: 3.6825347
• Molar Refractivity: 87.5907 cm^3
• Polarizability: 30.199581 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false