4-[1-(prop-2-en-1-yl)-7-(trifluoromethyl)-1H-indazol-3-yl]benzene-1,3-diol

• ChemBase ID: 5675
• Molecular Formular: C17H13F3N2O2
• Molecular Mass: 334.2925296
• Monoisotopic Mass: 334.09291233
• SMILES: C=CCn1nc(c2c1c(C(F)(F)F)ccc2)c1ccc(O)cc1O
• Canonical SMILES: C=CCn1nc(c2c1c(ccc2)C(F)(F)F)c1ccc(cc1O)O
• InChI: InChI=1S/C17H13F3N2O2/c1-2-8-22-16-12(4-3-5-13(16)17(18,19)20)15(21-22)11-7-6-10(23)9-14(11)24/h2-7,9,23-24H,1,8H2
• InChIKey: ZDUDMCQPFKPISO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(prop-2-en-1-yl)-7-(trifluoromethyl)-1H-indazol-3-yl]benzene-1,3-diol
• IUPAC Traditional name: 4-[1-(prop-2-en-1-yl)-7-(trifluoromethyl)indazol-3-yl]benzene-1,3-diol
• Synonyms: 4-[1-allyl-7-(trifluoromethyl)-1H-indazol-3-yl]benzene-1,3-diol

Database IDs

• PubChem SID: 99444518; 160969102
• PubChem CID: 46870043

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.407796
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.454487
• LogD (pH = 7.4): 4.4144983
• Log P: 4.455027
• Molar Refractivity: 95.1515 cm^3
• Polarizability: 33.011143 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.09
• LOG S: -4.61
• Solubility (Water): 8.29e-03 g/l

DETAILS

DrugBank - DB08047

Drug information: experimental