ethyl 2-[4-oxo-5-(2,2,2-trifluoroethyl)-9bH-pyrazolo[4,3-c]quinolin-7-yl]benzoate

C21H16F3N3O3 — CID 121237914

IUPACethyl 2-[4-oxo-5-(2,2,2-trifluoroethyl)-9bH-pyrazolo[4,3-c]quinolin-7-yl]benzoate
SMILESCCOC(=O)c1ccccc1-c1ccc2c(c1)N(CC(F)(F)F)C(=O)C1=CN=NC12
InChIInChI=1S/C21H16F3N3O3/c1-2-30-20(29)14-6-4-3-5-13(14)12-7-8-15-17(9-12)27(11-21(22,23)24)19(28)16-10-25-26-18(15)16/h3-10,18H,2,11H2,1H3
InChIKeyWAAMIPVXNGSHCJ-UHFFFAOYSA-N
MW415.37 g/mol
LogP4.83
Rot. Bonds4

About ethyl 2-[4-oxo-5-(2,2,2-trifluoroethyl)-9bH-pyrazolo[4,3-c]quinolin-7-yl]benzoate

ethyl 2-[4-oxo-5-(2,2,2-trifluoroethyl)-9bH-pyrazolo[4,3-c]quinolin-7-yl]benzoate (PubChem CID 121237914) has the molecular formula C21H16F3N3O3 and a molecular weight of 415.37 g/mol. Its IUPAC name is ethyl 2-[4-oxo-5-(2,2,2-trifluoroethyl)-9bH-pyrazolo[4,3-c]quinolin-7-yl]benzoate.

Molecular Properties

Compound Nameethyl 2-[4-oxo-5-(2,2,2-trifluoroethyl)-9bH-pyrazolo[4,3-c]quinolin-7-yl]benzoate
PubChem CID121237914
Molecular FormulaC21H16F3N3O3
Molecular Weight415.37 g/mol
Exact Mass415.11
IUPAC Nameethyl 2-[4-oxo-5-(2,2,2-trifluoroethyl)-9bH-pyrazolo[4,3-c]quinolin-7-yl]benzoate
SMILESCCOC(=O)c1ccccc1-c1ccc2c(c1)N(CC(F)(F)F)C(=O)C1=CN=NC12
InChIInChI=1S/C21H16F3N3O3/c1-2-30-20(29)14-6-4-3-5-13(14)12-7-8-15-17(9-12)27(11-21(22,23)24)19(28)16-10-25-26-18(15)16/h3-10,18H,2,11H2,1H3
InChIKeyWAAMIPVXNGSHCJ-UHFFFAOYSA-N
XLogP4.83
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.37
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-oxo-5-(2,2,2-trifluoroethyl)-9bH-pyrazolo[4,3-c]quinolin-7-yl]benzoate?
The IUPAC name of ethyl 2-[4-oxo-5-(2,2,2-trifluoroethyl)-9bH-pyrazolo[4,3-c]quinolin-7-yl]benzoate (CID 121237914) is ethyl 2-[4-oxo-5-(2,2,2-trifluoroethyl)-9bH-pyrazolo[4,3-c]quinolin-7-yl]benzoate.
What is the SMILES notation for ethyl 2-[4-oxo-5-(2,2,2-trifluoroethyl)-9bH-pyrazolo[4,3-c]quinolin-7-yl]benzoate?
The canonical SMILES for ethyl 2-[4-oxo-5-(2,2,2-trifluoroethyl)-9bH-pyrazolo[4,3-c]quinolin-7-yl]benzoate is CCOC(=O)c1ccccc1-c1ccc2c(c1)N(CC(F)(F)F)C(=O)C1=CN=NC12.
What is the InChIKey of ethyl 2-[4-oxo-5-(2,2,2-trifluoroethyl)-9bH-pyrazolo[4,3-c]quinolin-7-yl]benzoate?
The InChIKey is WAAMIPVXNGSHCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O3/c1-2-30-20(29)14-6-4-3-5-13(14)12-7-8-15-17(9-12)27(11-21(22,23)24)19(28)16-10-25-26-18(15)16/h3-10,18H,2,11H2,1H3.
What are the key properties of ethyl 2-[4-oxo-5-(2,2,2-trifluoroethyl)-9bH-pyrazolo[4,3-c]quinolin-7-yl]benzoate?
ethyl 2-[4-oxo-5-(2,2,2-trifluoroethyl)-9bH-pyrazolo[4,3-c]quinolin-7-yl]benzoate has a molecular weight of 415.37 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-oxo-5-(2,2,2-trifluoroethyl)-9bH-pyrazolo[4,3-c]quinolin-7-yl]benzoate is sourced from PubChem (CID 121237914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).