4-(2H-1,3-benzodioxol-5-yl)-3-(5-ethyl-2,4-dihydroxyphenyl)-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 2553
• Molecular Formular: C19H16N2O6
• Molecular Mass: 368.34014
• Monoisotopic Mass: 368.10083624
• SMILES: c1c2OCOc2ccc1c1c(C(=O)O)[nH]nc1c1cc(CC)c(O)cc1O
• Canonical SMILES: CCc1cc(c(cc1O)O)c1n[nH]c(c1c1ccc2c(c1)OCO2)C(=O)O
• InChI: InChI=1S/C19H16N2O6/c1-2-9-5-11(13(23)7-12(9)22)17-16(18(19(24)25)21-20-17)10-3-4-14-15(6-10)27-8-26-14/h3-7,22-23H,2,8H2,1H3,(H,20,21)(H,24,25)
• InChIKey: LCTWZJKHOGKNMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2H-1,3-benzodioxol-5-yl)-3-(5-ethyl-2,4-dihydroxyphenyl)-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 4-(2H-1,3-benzodioxol-5-yl)-5-(5-ethyl-2,4-dihydroxyphenyl)-2H-pyrazole-3-carboxylic acid
• Synonyms: 4-(1,3-Benzodioxol-5-Yl)-5-(5-Ethyl-2,4-Dihydroxyphenyl)-2h-Pyrazole-3-Carboxylic Acid

Database IDs

• PubChem SID: 46509084; 160966003
• PubChem CID: 5326934

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4712832
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 1.4884466
• LogD (pH = 7.4): 0.10698906
• Log P: 3.5094078
• Molar Refractivity: 96.1504 cm^3
• Polarizability: 38.65746 Å^3
• Polar Surface Area: 124.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.06
• LOG S: -3.36
• Solubility (Water): 1.60e-01 g/l

DETAILS

DrugBank - DB02840

Drug information: experimental