3-O-tert-butyl 4-O-ethyl 7,8,9-trifluoro-1-methyl-5-oxo-2,3-dihydropyrazolo[1,5-a]quinoline-3,4-dicarboxylate

C20H21F3N2O5 — CID 11080430

IUPAC3-O-tert-butyl 4-O-ethyl 7,8,9-trifluoro-1-methyl-5-oxo-2,3-dihydropyrazolo[1,5-a]quinoline-3,4-dicarboxylate
SMILESCCOC(=O)c1c2n(c3c(F)c(F)c(F)cc3c1=O)N(C)CC2C(=O)OC(C)(C)C
InChIInChI=1S/C20H21F3N2O5/c1-6-29-19(28)12-15-10(18(27)30-20(2,3)4)8-24(5)25(15)16-9(17(12)26)7-11(21)13(22)14(16)23/h7,10H,6,8H2,1-5H3
InChIKeyAHXDDUXIEPGOFP-UHFFFAOYSA-N
MW426.39 g/mol
LogP2.60
Rot. Bonds3

About 3-O-tert-butyl 4-O-ethyl 7,8,9-trifluoro-1-methyl-5-oxo-2,3-dihydropyrazolo[1,5-a]quinoline-3,4-dicarboxylate

3-O-tert-butyl 4-O-ethyl 7,8,9-trifluoro-1-methyl-5-oxo-2,3-dihydropyrazolo[1,5-a]quinoline-3,4-dicarboxylate (PubChem CID 11080430) has the molecular formula C20H21F3N2O5 and a molecular weight of 426.39 g/mol. Its IUPAC name is 3-O-tert-butyl 4-O-ethyl 7,8,9-trifluoro-1-methyl-5-oxo-2,3-dihydropyrazolo[1,5-a]quinoline-3,4-dicarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 4-O-ethyl 7,8,9-trifluoro-1-methyl-5-oxo-2,3-dihydropyrazolo[1,5-a]quinoline-3,4-dicarboxylate
PubChem CID11080430
Molecular FormulaC20H21F3N2O5
Molecular Weight426.39 g/mol
Exact Mass426.14
IUPAC Name3-O-tert-butyl 4-O-ethyl 7,8,9-trifluoro-1-methyl-5-oxo-2,3-dihydropyrazolo[1,5-a]quinoline-3,4-dicarboxylate
SMILESCCOC(=O)c1c2n(c3c(F)c(F)c(F)cc3c1=O)N(C)CC2C(=O)OC(C)(C)C
InChIInChI=1S/C20H21F3N2O5/c1-6-29-19(28)12-15-10(18(27)30-20(2,3)4)8-24(5)25(15)16-9(17(12)26)7-11(21)13(22)14(16)23/h7,10H,6,8H2,1-5H3
InChIKeyAHXDDUXIEPGOFP-UHFFFAOYSA-N
XLogP2.60
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.39
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 4-O-ethyl 7,8,9-trifluoro-1-methyl-5-oxo-2,3-dihydropyrazolo[1,5-a]quinoline-3,4-dicarboxylate?
The IUPAC name of 3-O-tert-butyl 4-O-ethyl 7,8,9-trifluoro-1-methyl-5-oxo-2,3-dihydropyrazolo[1,5-a]quinoline-3,4-dicarboxylate (CID 11080430) is 3-O-tert-butyl 4-O-ethyl 7,8,9-trifluoro-1-methyl-5-oxo-2,3-dihydropyrazolo[1,5-a]quinoline-3,4-dicarboxylate.
What is the SMILES notation for 3-O-tert-butyl 4-O-ethyl 7,8,9-trifluoro-1-methyl-5-oxo-2,3-dihydropyrazolo[1,5-a]quinoline-3,4-dicarboxylate?
The canonical SMILES for 3-O-tert-butyl 4-O-ethyl 7,8,9-trifluoro-1-methyl-5-oxo-2,3-dihydropyrazolo[1,5-a]quinoline-3,4-dicarboxylate is CCOC(=O)c1c2n(c3c(F)c(F)c(F)cc3c1=O)N(C)CC2C(=O)OC(C)(C)C.
What is the InChIKey of 3-O-tert-butyl 4-O-ethyl 7,8,9-trifluoro-1-methyl-5-oxo-2,3-dihydropyrazolo[1,5-a]quinoline-3,4-dicarboxylate?
The InChIKey is AHXDDUXIEPGOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O5/c1-6-29-19(28)12-15-10(18(27)30-20(2,3)4)8-24(5)25(15)16-9(17(12)26)7-11(21)13(22)14(16)23/h7,10H,6,8H2,1-5H3.
What are the key properties of 3-O-tert-butyl 4-O-ethyl 7,8,9-trifluoro-1-methyl-5-oxo-2,3-dihydropyrazolo[1,5-a]quinoline-3,4-dicarboxylate?
3-O-tert-butyl 4-O-ethyl 7,8,9-trifluoro-1-methyl-5-oxo-2,3-dihydropyrazolo[1,5-a]quinoline-3,4-dicarboxylate has a molecular weight of 426.39 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 4-O-ethyl 7,8,9-trifluoro-1-methyl-5-oxo-2,3-dihydropyrazolo[1,5-a]quinoline-3,4-dicarboxylate is sourced from PubChem (CID 11080430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).