ethyl N-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate

C20H17F2N3O3 — CID 118729330

IUPACethyl N-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
SMILESCCOC(=O)Nc1cccc(Cn2nc(-c3cc(F)cc(F)c3)ccc2=O)c1
InChIInChI=1S/C20H17F2N3O3/c1-2-28-20(27)23-17-5-3-4-13(8-17)12-25-19(26)7-6-18(24-25)14-9-15(21)11-16(22)10-14/h3-11H,2,12H2,1H3,(H,23,27)
InChIKeyXTGVJZYWWMZTBJ-UHFFFAOYSA-N
MW385.37 g/mol
LogP3.81
Rot. Bonds5

About ethyl N-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate

ethyl N-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate (PubChem CID 118729330) has the molecular formula C20H17F2N3O3 and a molecular weight of 385.37 g/mol. Its IUPAC name is ethyl N-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
PubChem CID118729330
Molecular FormulaC20H17F2N3O3
Molecular Weight385.37 g/mol
Exact Mass385.12
IUPAC Nameethyl N-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
SMILESCCOC(=O)Nc1cccc(Cn2nc(-c3cc(F)cc(F)c3)ccc2=O)c1
InChIInChI=1S/C20H17F2N3O3/c1-2-28-20(27)23-17-5-3-4-13(8-17)12-25-19(26)7-6-18(24-25)14-9-15(21)11-16(22)10-14/h3-11H,2,12H2,1H3,(H,23,27)
InChIKeyXTGVJZYWWMZTBJ-UHFFFAOYSA-N
XLogP3.81
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.37
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl N-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate with MolForge

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Related Compounds

3-(dimethylamino)propyl N-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 16122938
3-(dimethylamino)propyl N-[3-[[5-(3,5-difluorophenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate
CID 16734411
3-(dimethylamino)propyl N-[3-[[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 59849751
3-morpholin-4-ylpropyl N-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 59849760
4-(dimethylamino)butyl N-[3-[[3-(3-methylanilino)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 71516423
4-(dimethylamino)butyl N-[3-[[3-(3-fluoroanilino)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 71515638
4-(dimethylamino)butyl N-[3-[[3-(4-fluoroanilino)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 71515639
4-(dimethylamino)butyl N-[3-[[3-(3,5-difluoroanilino)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 71515705
4-(dimethylamino)butyl N-[3-[(3-anilino-6-oxopyridazin-1-yl)methyl]phenyl]carbamate
CID 71516421
4-(dimethylamino)butyl N-[3-[[3-(2-methylanilino)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 71516422
4-(dimethylamino)butyl N-[3-[[6-oxo-3-[3-(trifluoromethyl)anilino]pyridazin-1-yl]methyl]phenyl]carbamate
CID 71516496
methyl N-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 118729329

Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate?
The IUPAC name of ethyl N-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate (CID 118729330) is ethyl N-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate.
What is the SMILES notation for ethyl N-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate?
The canonical SMILES for ethyl N-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate is CCOC(=O)Nc1cccc(Cn2nc(-c3cc(F)cc(F)c3)ccc2=O)c1.
What is the InChIKey of ethyl N-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate?
The InChIKey is XTGVJZYWWMZTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N3O3/c1-2-28-20(27)23-17-5-3-4-13(8-17)12-25-19(26)7-6-18(24-25)14-9-15(21)11-16(22)10-14/h3-11H,2,12H2,1H3,(H,23,27).
What are the key properties of ethyl N-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate?
ethyl N-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate has a molecular weight of 385.37 g/mol, XLogP of 3.81, 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-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate is sourced from PubChem (CID 118729330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).