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

C17H15ClFN3O2 — CID 134178109

IUPACethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-(fluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)nc1CF
InChIInChI=1S/C17H15ClFN3O2/c1-2-24-17(23)14-10-22(21-16(14)7-19)9-11-3-4-15-12(5-11)6-13(18)8-20-15/h3-6,8,10H,2,7,9H2,1H3
InChIKeyVSNTVBDLNYIIBK-UHFFFAOYSA-N
MW347.78 g/mol
LogP3.78
Rot. Bonds5

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

ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-(fluoromethyl)pyrazole-4-carboxylate (PubChem CID 134178109) has the molecular formula C17H15ClFN3O2 and a molecular weight of 347.78 g/mol. Its IUPAC name is ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-(fluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-(fluoromethyl)pyrazole-4-carboxylate
PubChem CID134178109
Molecular FormulaC17H15ClFN3O2
Molecular Weight347.78 g/mol
Exact Mass347.08
IUPAC Nameethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-(fluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)nc1CF
InChIInChI=1S/C17H15ClFN3O2/c1-2-24-17(23)14-10-22(21-16(14)7-19)9-11-3-4-15-12(5-11)6-13(18)8-20-15/h3-6,8,10H,2,7,9H2,1H3
InChIKeyVSNTVBDLNYIIBK-UHFFFAOYSA-N
XLogP3.78
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.78
LogP ≤ 53.78
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-(fluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-(fluoromethyl)pyrazole-4-carboxylate (CID 134178109) is ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-(fluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-(fluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-(fluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)nc1CF.
What is the InChIKey of ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-(fluoromethyl)pyrazole-4-carboxylate?
The InChIKey is VSNTVBDLNYIIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFN3O2/c1-2-24-17(23)14-10-22(21-16(14)7-19)9-11-3-4-15-12(5-11)6-13(18)8-20-15/h3-6,8,10H,2,7,9H2,1H3.
What are the key properties of ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-(fluoromethyl)pyrazole-4-carboxylate?
ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-(fluoromethyl)pyrazole-4-carboxylate has a molecular weight of 347.78 g/mol, XLogP of 3.78, 5 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-(fluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 134178109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).