N-(2-hydroxyethyl)-6,7-dimethoxy-1-methyl-1H,4H-indeno[1,2-c]pyrazole-3-carboxamide

• ChemBase ID: 222710
• Molecular Formular: C16H19N3O4
• Molecular Mass: 317.33976
• Monoisotopic Mass: 317.1375561
• SMILES: c12c(nn(c1c1c(C2)cc(c(c1)OC)OC)C)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nn(c2c1Cc1c2cc(c(c1)OC)OC)C
• InChI: InChI=1S/C16H19N3O4/c1-19-15-10-8-13(23-3)12(22-2)7-9(10)6-11(15)14(18-19)16(21)17-4-5-20/h7-8,20H,4-6H2,1-3H3,(H,17,21)
• InChIKey: NVGXCUDQYZDSKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)-6,7-dimethoxy-1-methyl-1H,4H-indeno[1,2-c]pyrazole-3-carboxamide
• IUPAC Traditional name: N-(2-hydroxyethyl)-6,7-dimethoxy-1-methyl-4H-indeno[1,2-c]pyrazole-3-carboxamide

Database IDs

• PubChem SID: 164278620
• PubChem CID: 39378413

CALCULATED PROPERTIES

• Acid pKa: 7.7600384
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5392224
• LogD (pH = 7.4): 0.38437334
• Log P: 0.54160273
• Molar Refractivity: 96.4761 cm^3
• Polarizability: 33.06719 Å^3
• Polar Surface Area: 85.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds