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

C16H11F4N3O2 — CID 134610392

IUPACethyl 1-(8-fluoroquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccnc3c(F)cccc23)c1C(F)(F)F
InChIInChI=1S/C16H11F4N3O2/c1-2-25-15(24)10-8-22-23(14(10)16(18,19)20)12-6-7-21-13-9(12)4-3-5-11(13)17/h3-8H,2H2,1H3
InChIKeyMHRXUNXUEAVDST-UHFFFAOYSA-N
MW353.28 g/mol
LogP3.76
Rot. Bonds3

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

ethyl 1-(8-fluoroquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 134610392) has the molecular formula C16H11F4N3O2 and a molecular weight of 353.28 g/mol. Its IUPAC name is ethyl 1-(8-fluoroquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(8-fluoroquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID134610392
Molecular FormulaC16H11F4N3O2
Molecular Weight353.28 g/mol
Exact Mass353.08
IUPAC Nameethyl 1-(8-fluoroquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccnc3c(F)cccc23)c1C(F)(F)F
InChIInChI=1S/C16H11F4N3O2/c1-2-25-15(24)10-8-22-23(14(10)16(18,19)20)12-6-7-21-13-9(12)4-3-5-11(13)17/h3-8H,2H2,1H3
InChIKeyMHRXUNXUEAVDST-UHFFFAOYSA-N
XLogP3.76
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.28
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(8-fluoroquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(8-fluoroquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate (CID 134610392) is ethyl 1-(8-fluoroquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(8-fluoroquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(8-fluoroquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccnc3c(F)cccc23)c1C(F)(F)F.
What is the InChIKey of ethyl 1-(8-fluoroquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is MHRXUNXUEAVDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F4N3O2/c1-2-25-15(24)10-8-22-23(14(10)16(18,19)20)12-6-7-21-13-9(12)4-3-5-11(13)17/h3-8H,2H2,1H3.
What are the key properties of ethyl 1-(8-fluoroquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-(8-fluoroquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 353.28 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(8-fluoroquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 134610392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).