3-ethyl-2-(4-hydroxyphenyl)-2H-indazol-5-ol

• ChemBase ID: 5350
• Molecular Formular: C15H14N2O2
• Molecular Mass: 254.28386
• Monoisotopic Mass: 254.1055277
• SMILES: CCc1c2cc(O)ccc2nn1c1ccc(O)cc1
• Canonical SMILES: CCc1n(nc2c1cc(O)cc2)c1ccc(cc1)O
• InChI: InChI=1S/C15H14N2O2/c1-2-15-13-9-12(19)7-8-14(13)16-17(15)10-3-5-11(18)6-4-10/h3-9,18-19H,2H2,1H3
• InChIKey: XBMVVMYGKMGLJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-2-(4-hydroxyphenyl)-2H-indazol-5-ol
• IUPAC Traditional name: 3-ethyl-2-(4-hydroxyphenyl)indazol-5-ol
• Synonyms: 3-ETHYL-2-(4-HYDROXYPHENYL)-2H-INDAZOL-5-OL

Database IDs

• PubChem SID: 99444183; 160968779
• PubChem CID: 11149479

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.405312
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.5492573
• LogD (pH = 7.4): 3.5451002
• Log P: 3.5493445
• Molar Refractivity: 74.1334 cm^3
• Polarizability: 29.75566 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.14
• LOG S: -3.02
• Solubility (Water): 2.44e-01 g/l

DETAILS

DrugBank - DB07712

Drug information: experimental