ethyl 1-methyl-8-(trifluoromethylsulfonyloxy)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate

C14H13F3N4O5S — CID 45141798

IUPACethyl 1-methyl-8-(trifluoromethylsulfonyloxy)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate
SMILESCCOC(=O)c1nn(C)c2c1CCc1cnc(OS(=O)(=O)C(F)(F)F)nc1-2
InChIInChI=1S/C14H13F3N4O5S/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/h6H,3-5H2,1-2H3
InChIKeyMHRYZTTWUDFNBM-UHFFFAOYSA-N
MW406.34 g/mol
LogP1.38
Rot. Bonds4

About ethyl 1-methyl-8-(trifluoromethylsulfonyloxy)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate

ethyl 1-methyl-8-(trifluoromethylsulfonyloxy)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate (PubChem CID 45141798) has the molecular formula C14H13F3N4O5S and a molecular weight of 406.34 g/mol. Its IUPAC name is ethyl 1-methyl-8-(trifluoromethylsulfonyloxy)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-8-(trifluoromethylsulfonyloxy)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate
PubChem CID45141798
Molecular FormulaC14H13F3N4O5S
Molecular Weight406.34 g/mol
Exact Mass406.06
IUPAC Nameethyl 1-methyl-8-(trifluoromethylsulfonyloxy)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate
SMILESCCOC(=O)c1nn(C)c2c1CCc1cnc(OS(=O)(=O)C(F)(F)F)nc1-2
InChIInChI=1S/C14H13F3N4O5S/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/h6H,3-5H2,1-2H3
InChIKeyMHRYZTTWUDFNBM-UHFFFAOYSA-N
XLogP1.38
TPSA113.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.34
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-8-(trifluoromethylsulfonyloxy)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate?
The IUPAC name of ethyl 1-methyl-8-(trifluoromethylsulfonyloxy)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate (CID 45141798) is ethyl 1-methyl-8-(trifluoromethylsulfonyloxy)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate.
What is the SMILES notation for ethyl 1-methyl-8-(trifluoromethylsulfonyloxy)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate?
The canonical SMILES for ethyl 1-methyl-8-(trifluoromethylsulfonyloxy)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate is CCOC(=O)c1nn(C)c2c1CCc1cnc(OS(=O)(=O)C(F)(F)F)nc1-2.
What is the InChIKey of ethyl 1-methyl-8-(trifluoromethylsulfonyloxy)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate?
The InChIKey is MHRYZTTWUDFNBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N4O5S/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/h6H,3-5H2,1-2H3.
What are the key properties of ethyl 1-methyl-8-(trifluoromethylsulfonyloxy)-4,5-dihydropyrazolo[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 406.34 g/mol, XLogP of 1.38, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-8-(trifluoromethylsulfonyloxy)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate is sourced from PubChem (CID 45141798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).