6,7-dimethoxy-1-phenyl-1H,4H-indeno[1,2-c]pyrazole-3-carboxylic acid

• ChemBase ID: 222141
• Molecular Formular: C19H16N2O4
• Molecular Mass: 336.34134
• Monoisotopic Mass: 336.111007
• SMILES: c12c(n(nc1C(=O)O)c1ccccc1)c1c(C2)cc(c(c1)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)Cc1c2n(nc1C(=O)O)c1ccccc1
• InChI: InChI=1S/C19H16N2O4/c1-24-15-9-11-8-14-17(19(22)23)20-21(12-6-4-3-5-7-12)18(14)13(11)10-16(15)25-2/h3-7,9-10H,8H2,1-2H3,(H,22,23)
• InChIKey: RXUPYSBKYUAPKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-1-phenyl-1H,4H-indeno[1,2-c]pyrazole-3-carboxylic acid
• IUPAC Traditional name: 6,7-dimethoxy-1-phenyl-4H-indeno[1,2-c]pyrazole-3-carboxylic acid

Database IDs

• PubChem SID: 164278051
• PubChem CID: 39377695

CALCULATED PROPERTIES

• Acid pKa: 3.1320271
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1275964
• LogD (pH = 7.4): -0.22990237
• Log P: 3.4729297
• Molar Refractivity: 92.9232 cm^3
• Polarizability: 36.74933 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds