ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate

C17H13ClF3N3O2 — CID 134177980

IUPACethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)nc1C(F)(F)F
InChIInChI=1S/C17H13ClF3N3O2/c1-2-26-16(25)13-9-24(23-15(13)17(19,20)21)8-10-3-4-14-11(5-10)6-12(18)7-22-14/h3-7,9H,2,8H2,1H3
InChIKeyYXFOKOKXKUDDDT-UHFFFAOYSA-N
MW383.76 g/mol
LogP4.33
Rot. Bonds4

About ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate

ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 134177980) has the molecular formula C17H13ClF3N3O2 and a molecular weight of 383.76 g/mol. Its IUPAC name is ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID134177980
Molecular FormulaC17H13ClF3N3O2
Molecular Weight383.76 g/mol
Exact Mass383.06
IUPAC Nameethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)nc1C(F)(F)F
InChIInChI=1S/C17H13ClF3N3O2/c1-2-26-16(25)13-9-24(23-15(13)17(19,20)21)8-10-3-4-14-11(5-10)6-12(18)7-22-14/h3-7,9H,2,8H2,1H3
InChIKeyYXFOKOKXKUDDDT-UHFFFAOYSA-N
XLogP4.33
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.76
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate (CID 134177980) is ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)nc1C(F)(F)F.
What is the InChIKey of ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is YXFOKOKXKUDDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3N3O2/c1-2-26-16(25)13-9-24(23-15(13)17(19,20)21)8-10-3-4-14-11(5-10)6-12(18)7-22-14/h3-7,9H,2,8H2,1H3.
What are the key properties of ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 383.76 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 134177980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).