ethyl 1-(8-methylquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate

C17H14F3N3O2 — CID 134610346

IUPACethyl 1-(8-methylquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(C)c3ncccc23)c1C(F)(F)F
InChIInChI=1S/C17H14F3N3O2/c1-3-25-16(24)12-9-22-23(15(12)17(18,19)20)13-7-6-10(2)14-11(13)5-4-8-21-14/h4-9H,3H2,1-2H3
InChIKeyXCTAZURSRZPQCJ-UHFFFAOYSA-N
MW349.31 g/mol
LogP3.92
Rot. Bonds3

About ethyl 1-(8-methylquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate

ethyl 1-(8-methylquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 134610346) has the molecular formula C17H14F3N3O2 and a molecular weight of 349.31 g/mol. Its IUPAC name is ethyl 1-(8-methylquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(8-methylquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID134610346
Molecular FormulaC17H14F3N3O2
Molecular Weight349.31 g/mol
Exact Mass349.10
IUPAC Nameethyl 1-(8-methylquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(C)c3ncccc23)c1C(F)(F)F
InChIInChI=1S/C17H14F3N3O2/c1-3-25-16(24)12-9-22-23(15(12)17(18,19)20)13-7-6-10(2)14-11(13)5-4-8-21-14/h4-9H,3H2,1-2H3
InChIKeyXCTAZURSRZPQCJ-UHFFFAOYSA-N
XLogP3.92
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(8-methylquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(8-methylquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate (CID 134610346) is ethyl 1-(8-methylquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(8-methylquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(8-methylquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc(C)c3ncccc23)c1C(F)(F)F.
What is the InChIKey of ethyl 1-(8-methylquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is XCTAZURSRZPQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O2/c1-3-25-16(24)12-9-22-23(15(12)17(18,19)20)13-7-6-10(2)14-11(13)5-4-8-21-14/h4-9H,3H2,1-2H3.
What are the key properties of ethyl 1-(8-methylquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-(8-methylquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 349.31 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(8-methylquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 134610346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).