ethyl N-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]carbamate

C20H16F3N3O3 — CID 59406821

IUPACethyl N-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]carbamate
SMILESCCOC(=O)Nc1cccc(Cn2nc(-c3cc(F)c(F)c(F)c3)ccc2=O)c1
InChIInChI=1S/C20H16F3N3O3/c1-2-29-20(28)24-14-5-3-4-12(8-14)11-26-18(27)7-6-17(25-26)13-9-15(21)19(23)16(22)10-13/h3-10H,2,11H2,1H3,(H,24,28)
InChIKeyNHTXUHHISRRYSJ-UHFFFAOYSA-N
MW403.36 g/mol
LogP3.94
Rot. Bonds5

About ethyl N-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]carbamate

ethyl N-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]carbamate (PubChem CID 59406821) has the molecular formula C20H16F3N3O3 and a molecular weight of 403.36 g/mol. Its IUPAC name is ethyl N-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]carbamate
PubChem CID59406821
Molecular FormulaC20H16F3N3O3
Molecular Weight403.36 g/mol
Exact Mass403.11
IUPAC Nameethyl N-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]carbamate
SMILESCCOC(=O)Nc1cccc(Cn2nc(-c3cc(F)c(F)c(F)c3)ccc2=O)c1
InChIInChI=1S/C20H16F3N3O3/c1-2-29-20(28)24-14-5-3-4-12(8-14)11-26-18(27)7-6-17(25-26)13-9-15(21)19(23)16(22)10-13/h3-10H,2,11H2,1H3,(H,24,28)
InChIKeyNHTXUHHISRRYSJ-UHFFFAOYSA-N
XLogP3.94
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.36
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[3-[[3-[4-(2-aminoethoxy)-3,5-difluorophenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 25128243
ethyl N-[3-[[3-[3,5-difluoro-4-(4-hydroxybutoxy)phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 25127595
ethyl N-[3-[[3-[4-(hydroxymethyl)phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 25121651
ethyl N-[3-[[3-(3-bromophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 16747373
3-pyrrolidin-1-ylpropyl N-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]carbamate
CID 59849672
ethyl N-[3-[[3-(4-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 59406745
ethyl N-[3-[[3-[4-(2-amino-1-hydroxyethyl)phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 25118485
ethyl N-[3-[[3-[3-(4-aminobutanoylamino)phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 59406681
tert-butyl N-[2-[3-[1-[[3-(ethoxycarbonylamino)phenyl]methyl]-6-oxopyridazin-3-yl]anilino]-2-oxoethyl]carbamate
CID 59406738
ethyl N-[3-[[3-[4-(4-hydroxybutylcarbamoyl)phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 59406774
ethyl N-[3-[[3-[3-[2-(4-hydroxybutylamino)-2-oxoethyl]phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 59406656
4-(dimethylamino)butyl N-[3-[[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 59849659

Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]carbamate?
The IUPAC name of ethyl N-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]carbamate (CID 59406821) is ethyl N-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]carbamate.
What is the SMILES notation for ethyl N-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]carbamate?
The canonical SMILES for ethyl N-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]carbamate is CCOC(=O)Nc1cccc(Cn2nc(-c3cc(F)c(F)c(F)c3)ccc2=O)c1.
What is the InChIKey of ethyl N-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]carbamate?
The InChIKey is NHTXUHHISRRYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O3/c1-2-29-20(28)24-14-5-3-4-12(8-14)11-26-18(27)7-6-17(25-26)13-9-15(21)19(23)16(22)10-13/h3-10H,2,11H2,1H3,(H,24,28).
What are the key properties of ethyl N-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]carbamate?
ethyl N-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]carbamate has a molecular weight of 403.36 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]carbamate is sourced from PubChem (CID 59406821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).