1-(3-fluoro-4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase ID: 256601
• Molecular Formular: C15H15FN2O2
• Molecular Mass: 274.2902032
• Monoisotopic Mass: 274.11175595
• SMILES: c1(nn(c2c1CCCC2)c1cc(c(cc1)C)F)C(=O)O
• Canonical SMILES: OC(=O)c1nn(c2c1CCCC2)c1ccc(c(c1)F)C
• InChI: InChI=1S/C15H15FN2O2/c1-9-6-7-10(8-12(9)16)18-13-5-3-2-4-11(13)14(17-18)15(19)20/h6-8H,2-5H2,1H3,(H,19,20)
• InChIKey: KQCAUOYAAHUCJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-fluoro-4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC Traditional name: 1-(3-fluoro-4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• Synonyms: 1-(3-fluoro-4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD09048178
• PubChem SID: 164312511
• PubChem CID: 16775744

CALCULATED PROPERTIES

• Acid pKa: 3.1469462
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6470448
• LogD (pH = 7.4): 0.5204891
• Log P: 3.9749687
• Molar Refractivity: 74.0752 cm^3
• Polarizability: 27.673565 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208 - 210°C
• Hydrophobicity(logP): 4.059

Product Information

• Purity: 95%