ethyl 1-[[4-(4-ethenylpyrazol-1-yl)phenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylate

C24H20FN3O3 — CID 44623933

IUPACethyl 1-[[4-(4-ethenylpyrazol-1-yl)phenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylate
SMILESC=Cc1cnn(-c2ccc(Cn3cc(C(=O)OCC)c(=O)c4c(F)cccc43)cc2)c1
InChIInChI=1S/C24H20FN3O3/c1-3-16-12-26-28(14-16)18-10-8-17(9-11-18)13-27-15-19(24(30)31-4-2)23(29)22-20(25)6-5-7-21(22)27/h3,5-12,14-15H,1,4,13H2,2H3
InChIKeyDFPGYWMGYZEEDF-UHFFFAOYSA-N
MW417.44 g/mol
LogP4.19
Rot. Bonds6

About ethyl 1-[[4-(4-ethenylpyrazol-1-yl)phenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylate

ethyl 1-[[4-(4-ethenylpyrazol-1-yl)phenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylate (PubChem CID 44623933) has the molecular formula C24H20FN3O3 and a molecular weight of 417.44 g/mol. Its IUPAC name is ethyl 1-[[4-(4-ethenylpyrazol-1-yl)phenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[4-(4-ethenylpyrazol-1-yl)phenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylate
PubChem CID44623933
Molecular FormulaC24H20FN3O3
Molecular Weight417.44 g/mol
Exact Mass417.15
IUPAC Nameethyl 1-[[4-(4-ethenylpyrazol-1-yl)phenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylate
SMILESC=Cc1cnn(-c2ccc(Cn3cc(C(=O)OCC)c(=O)c4c(F)cccc43)cc2)c1
InChIInChI=1S/C24H20FN3O3/c1-3-16-12-26-28(14-16)18-10-8-17(9-11-18)13-27-15-19(24(30)31-4-2)23(29)22-20(25)6-5-7-21(22)27/h3,5-12,14-15H,1,4,13H2,2H3
InChIKeyDFPGYWMGYZEEDF-UHFFFAOYSA-N
XLogP4.19
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[4-(4-ethenylpyrazol-1-yl)phenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 1-[[4-(4-ethenylpyrazol-1-yl)phenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylate (CID 44623933) is ethyl 1-[[4-(4-ethenylpyrazol-1-yl)phenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-[[4-(4-ethenylpyrazol-1-yl)phenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 1-[[4-(4-ethenylpyrazol-1-yl)phenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylate is C=Cc1cnn(-c2ccc(Cn3cc(C(=O)OCC)c(=O)c4c(F)cccc43)cc2)c1.
What is the InChIKey of ethyl 1-[[4-(4-ethenylpyrazol-1-yl)phenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylate?
The InChIKey is DFPGYWMGYZEEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O3/c1-3-16-12-26-28(14-16)18-10-8-17(9-11-18)13-27-15-19(24(30)31-4-2)23(29)22-20(25)6-5-7-21(22)27/h3,5-12,14-15H,1,4,13H2,2H3.
What are the key properties of ethyl 1-[[4-(4-ethenylpyrazol-1-yl)phenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylate?
ethyl 1-[[4-(4-ethenylpyrazol-1-yl)phenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylate has a molecular weight of 417.44 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[4-(4-ethenylpyrazol-1-yl)phenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 44623933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).