ethyl N-[3-[[1-(3,5-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate

C20H17F2N3O3 — CID 53308250

IUPACethyl N-[3-[[1-(3,5-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate
SMILESCCOC(=O)Nc1cccc(Cc2nn(-c3cc(F)cc(F)c3)ccc2=O)c1
InChIInChI=1S/C20H17F2N3O3/c1-2-28-20(27)23-16-5-3-4-13(8-16)9-18-19(26)6-7-25(24-18)17-11-14(21)10-15(22)12-17/h3-8,10-12H,2,9H2,1H3,(H,23,27)
InChIKeyBSHBPQBNDRVBIY-UHFFFAOYSA-N
MW385.37 g/mol
LogP3.67
Rot. Bonds5

About ethyl N-[3-[[1-(3,5-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate

ethyl N-[3-[[1-(3,5-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate (PubChem CID 53308250) has the molecular formula C20H17F2N3O3 and a molecular weight of 385.37 g/mol. Its IUPAC name is ethyl N-[3-[[1-(3,5-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[3-[[1-(3,5-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate
PubChem CID53308250
Molecular FormulaC20H17F2N3O3
Molecular Weight385.37 g/mol
Exact Mass385.12
IUPAC Nameethyl N-[3-[[1-(3,5-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate
SMILESCCOC(=O)Nc1cccc(Cc2nn(-c3cc(F)cc(F)c3)ccc2=O)c1
InChIInChI=1S/C20H17F2N3O3/c1-2-28-20(27)23-16-5-3-4-13(8-16)9-18-19(26)6-7-25(24-18)17-11-14(21)10-15(22)12-17/h3-8,10-12H,2,9H2,1H3,(H,23,27)
InChIKeyBSHBPQBNDRVBIY-UHFFFAOYSA-N
XLogP3.67
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 ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl N-[3-[[1-(3,5-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-[[1-(3,5-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate?
The IUPAC name of ethyl N-[3-[[1-(3,5-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate (CID 53308250) is ethyl N-[3-[[1-(3,5-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate.
What is the SMILES notation for ethyl N-[3-[[1-(3,5-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate?
The canonical SMILES for ethyl N-[3-[[1-(3,5-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate is CCOC(=O)Nc1cccc(Cc2nn(-c3cc(F)cc(F)c3)ccc2=O)c1.
What is the InChIKey of ethyl N-[3-[[1-(3,5-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate?
The InChIKey is BSHBPQBNDRVBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N3O3/c1-2-28-20(27)23-16-5-3-4-13(8-16)9-18-19(26)6-7-25(24-18)17-11-14(21)10-15(22)12-17/h3-8,10-12H,2,9H2,1H3,(H,23,27).
What are the key properties of ethyl N-[3-[[1-(3,5-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate?
ethyl N-[3-[[1-(3,5-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate has a molecular weight of 385.37 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[3-[[1-(3,5-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate is sourced from PubChem (CID 53308250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).