ethyl 1-methyl-8-oxo-5,9-dihydro-4H-pyrazolo[4,5-h]quinazoline-3-carboxylate;ethyl 1-methyl-8-(trifluoromethylsulfonyloxy)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate

C27H27F3N8O8S — CID 161483783

About ethyl 1-methyl-8-oxo-5,9-dihydro-4H-pyrazolo[4,5-h]quinazoline-3-carboxylate;ethyl 1-methyl-8-(trifluoromethylsulfonyloxy)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate

ethyl 1-methyl-8-oxo-5,9-dihydro-4H-pyrazolo[4,5-h]quinazoline-3-carboxylate;ethyl 1-methyl-8-(trifluoromethylsulfonyloxy)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate (PubChem CID 161483783) has the molecular formula C27H27F3N8O8S and a molecular weight of 680.62 g/mol. Its IUPAC name is ethyl 1-methyl-8-oxo-5,9-dihydro-4H-pyrazolo[4,5-h]quinazoline-3-carboxylate;ethyl 1-methyl-8-(trifluoromethylsulfonyloxy)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-methyl-8-oxo-5,9-dihydro-4H-pyrazolo[4,5-h]quinazoline-3-carboxylate;ethyl 1-methyl-8-(trifluoromethylsulfonyloxy)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate
• PubChem CID: 161483783
• Molecular Formula: C27H27F3N8O8S
• Molecular Weight: 680.62 g/mol
• Exact Mass: 680.16
• IUPAC Name: ethyl 1-methyl-8-oxo-5,9-dihydro-4H-pyrazolo[4,5-h]quinazoline-3-carboxylate;ethyl 1-methyl-8-(trifluoromethylsulfonyloxy)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate
• SMILES: CCOC(=O)c1nn(C)c2c1CCc1cnc(=O)[nH]c1-2.CCOC(=O)c1nn(C)c2c1CCc1cnc(OS(=O)(=O)C(F)(F)F)nc1-2
• InChI: InChI=1S/C14H13F3N4O5S.C13H14N4O3/c1-3-25-12(22)10-8-5-4-7-6-18-13(26-27(23,24)14(15,16)17)19-9(7)11(8)21(2)20-10;1-3-20-12(18)10-8-5-4-7-6-14-13(19)15-9(7)11(8)17(2)16-10/h6H,3-5H2,1-2H3;6H,3-5H2,1-2H3,(H,14,15,19)
• InChIKey: WESBXIIEZNKPPC-UHFFFAOYSA-N
• XLogP: 1.83
• TPSA: 203.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.62
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-8-oxo-5,9-dihydro-4H-pyrazolo[4,5-h]quinazoline-3-carboxylate;ethyl 1-methyl-8-(trifluoromethylsulfonyloxy)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate?

The IUPAC name of ethyl 1-methyl-8-oxo-5,9-dihydro-4H-pyrazolo[4,5-h]quinazoline-3-carboxylate;ethyl 1-methyl-8-(trifluoromethylsulfonyloxy)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate (CID 161483783) is ethyl 1-methyl-8-oxo-5,9-dihydro-4H-pyrazolo[4,5-h]quinazoline-3-carboxylate;ethyl 1-methyl-8-(trifluoromethylsulfonyloxy)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate.

What is the SMILES notation for ethyl 1-methyl-8-oxo-5,9-dihydro-4H-pyrazolo[4,5-h]quinazoline-3-carboxylate;ethyl 1-methyl-8-(trifluoromethylsulfonyloxy)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate?

The canonical SMILES for ethyl 1-methyl-8-oxo-5,9-dihydro-4H-pyrazolo[4,5-h]quinazoline-3-carboxylate;ethyl 1-methyl-8-(trifluoromethylsulfonyloxy)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate is CCOC(=O)c1nn(C)c2c1CCc1cnc(=O)[nH]c1-2.CCOC(=O)c1nn(C)c2c1CCc1cnc(OS(=O)(=O)C(F)(F)F)nc1-2.

What is the InChIKey of ethyl 1-methyl-8-oxo-5,9-dihydro-4H-pyrazolo[4,5-h]quinazoline-3-carboxylate;ethyl 1-methyl-8-(trifluoromethylsulfonyloxy)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate?

The InChIKey is WESBXIIEZNKPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N4O5S.C13H14N4O3/c1-3-25-12(22)10-8-5-4-7-6-18-13(26-27(23,24)14(15,16)17)19-9(7)11(8)21(2)20-10;1-3-20-12(18)10-8-5-4-7-6-14-13(19)15-9(7)11(8)17(2)16-10/h6H,3-5H2,1-2H3;6H,3-5H2,1-2H3,(H,14,15,19).

What are the key properties of ethyl 1-methyl-8-oxo-5,9-dihydro-4H-pyrazolo[4,5-h]quinazoline-3-carboxylate;ethyl 1-methyl-8-(trifluoromethylsulfonyloxy)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate?

ethyl 1-methyl-8-oxo-5,9-dihydro-4H-pyrazolo[4,5-h]quinazoline-3-carboxylate;ethyl 1-methyl-8-(trifluoromethylsulfonyloxy)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate has a molecular weight of 680.62 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-methyl-8-oxo-5,9-dihydro-4H-pyrazolo[4,5-h]quinazoline-3-carboxylate;ethyl 1-methyl-8-(trifluoromethylsulfonyloxy)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate is sourced from PubChem (CID 161483783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).