ethyl N-[3-[[3-(3-bromophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate

C20H18BrN3O3 — CID 16747373

IUPACethyl N-[3-[[3-(3-bromophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
SMILESCCOC(=O)Nc1cccc(Cn2nc(-c3cccc(Br)c3)ccc2=O)c1
InChIInChI=1S/C20H18BrN3O3/c1-2-27-20(26)22-17-8-3-5-14(11-17)13-24-19(25)10-9-18(23-24)15-6-4-7-16(21)12-15/h3-12H,2,13H2,1H3,(H,22,26)
InChIKeyFMIOXGQTIGQDDS-UHFFFAOYSA-N
MW428.29 g/mol
LogP4.29
Rot. Bonds5

About ethyl N-[3-[[3-(3-bromophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate

ethyl N-[3-[[3-(3-bromophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate (PubChem CID 16747373) has the molecular formula C20H18BrN3O3 and a molecular weight of 428.29 g/mol. Its IUPAC name is ethyl N-[3-[[3-(3-bromophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[3-[[3-(3-bromophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
PubChem CID16747373
Molecular FormulaC20H18BrN3O3
Molecular Weight428.29 g/mol
Exact Mass427.05
IUPAC Nameethyl N-[3-[[3-(3-bromophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
SMILESCCOC(=O)Nc1cccc(Cn2nc(-c3cccc(Br)c3)ccc2=O)c1
InChIInChI=1S/C20H18BrN3O3/c1-2-27-20(26)22-17-8-3-5-14(11-17)13-24-19(25)10-9-18(23-24)15-6-4-7-16(21)12-15/h3-12H,2,13H2,1H3,(H,22,26)
InChIKeyFMIOXGQTIGQDDS-UHFFFAOYSA-N
XLogP4.29
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.29
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl N-[3-[[3-[4-(hydroxymethyl)phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 25121651
ethyl N-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]carbamate
CID 59406821
ethyl N-[3-[[3-[3-(4-aminobutanoylamino)phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 59406681
ethyl N-[3-[[3-[4-(2-amino-1-hydroxyethyl)phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 25118485
ethyl N-[3-[[3-(4-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 59406745
tert-butyl N-[2-[3-[1-[[3-(ethoxycarbonylamino)phenyl]methyl]-6-oxopyridazin-3-yl]anilino]-2-oxoethyl]carbamate
CID 59406738
ethyl N-[3-[[3-[3-[2-(4-hydroxybutylamino)-2-oxoethyl]phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 59406656
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-(4-hydroxybutylcarbamoyl)phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 59406774
ethyl N-[3-[[3-[4-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 59406722
ethyl N-[3-[[6-oxo-3-[4-(piperidin-4-ylcarbamoyl)phenyl]pyridazin-1-yl]methyl]phenyl]carbamate
CID 25120602

Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-[[3-(3-bromophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate?
The IUPAC name of ethyl N-[3-[[3-(3-bromophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate (CID 16747373) is ethyl N-[3-[[3-(3-bromophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate.
What is the SMILES notation for ethyl N-[3-[[3-(3-bromophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate?
The canonical SMILES for ethyl N-[3-[[3-(3-bromophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate is CCOC(=O)Nc1cccc(Cn2nc(-c3cccc(Br)c3)ccc2=O)c1.
What is the InChIKey of ethyl N-[3-[[3-(3-bromophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate?
The InChIKey is FMIOXGQTIGQDDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN3O3/c1-2-27-20(26)22-17-8-3-5-14(11-17)13-24-19(25)10-9-18(23-24)15-6-4-7-16(21)12-15/h3-12H,2,13H2,1H3,(H,22,26).
What are the key properties of ethyl N-[3-[[3-(3-bromophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate?
ethyl N-[3-[[3-(3-bromophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate has a molecular weight of 428.29 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[3-[[3-(3-bromophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate is sourced from PubChem (CID 16747373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).