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

C21H18BrF2N3O3 — CID 53308254

IUPACpropyl N-[3-[[1-(4-bromo-3,5-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate
SMILESCCCOC(=O)Nc1cccc(Cc2nn(-c3cc(F)c(Br)c(F)c3)ccc2=O)c1
InChIInChI=1S/C21H18BrF2N3O3/c1-2-8-30-21(29)25-14-5-3-4-13(9-14)10-18-19(28)6-7-27(26-18)15-11-16(23)20(22)17(24)12-15/h3-7,9,11-12H,2,8,10H2,1H3,(H,25,29)
InChIKeyPSJHWSHVEACZGS-UHFFFAOYSA-N
MW478.29 g/mol
LogP4.82
Rot. Bonds6

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

propyl N-[3-[[1-(4-bromo-3,5-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate (PubChem CID 53308254) has the molecular formula C21H18BrF2N3O3 and a molecular weight of 478.29 g/mol. Its IUPAC name is propyl N-[3-[[1-(4-bromo-3,5-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate.

Molecular Properties

Compound Namepropyl N-[3-[[1-(4-bromo-3,5-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate
PubChem CID53308254
Molecular FormulaC21H18BrF2N3O3
Molecular Weight478.29 g/mol
Exact Mass477.05
IUPAC Namepropyl N-[3-[[1-(4-bromo-3,5-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate
SMILESCCCOC(=O)Nc1cccc(Cc2nn(-c3cc(F)c(Br)c(F)c3)ccc2=O)c1
InChIInChI=1S/C21H18BrF2N3O3/c1-2-8-30-21(29)25-14-5-3-4-13(9-14)10-18-19(28)6-7-27(26-18)15-11-16(23)20(22)17(24)12-15/h3-7,9,11-12H,2,8,10H2,1H3,(H,25,29)
InChIKeyPSJHWSHVEACZGS-UHFFFAOYSA-N
XLogP4.82
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.29
LogP ≤ 54.82
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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Frequently Asked Questions

What is the IUPAC name of propyl N-[3-[[1-(4-bromo-3,5-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate?
The IUPAC name of propyl N-[3-[[1-(4-bromo-3,5-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate (CID 53308254) is propyl N-[3-[[1-(4-bromo-3,5-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate.
What is the SMILES notation for propyl N-[3-[[1-(4-bromo-3,5-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate?
The canonical SMILES for propyl N-[3-[[1-(4-bromo-3,5-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate is CCCOC(=O)Nc1cccc(Cc2nn(-c3cc(F)c(Br)c(F)c3)ccc2=O)c1.
What is the InChIKey of propyl N-[3-[[1-(4-bromo-3,5-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate?
The InChIKey is PSJHWSHVEACZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrF2N3O3/c1-2-8-30-21(29)25-14-5-3-4-13(9-14)10-18-19(28)6-7-27(26-18)15-11-16(23)20(22)17(24)12-15/h3-7,9,11-12H,2,8,10H2,1H3,(H,25,29).
What are the key properties of propyl N-[3-[[1-(4-bromo-3,5-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate?
propyl N-[3-[[1-(4-bromo-3,5-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate has a molecular weight of 478.29 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl N-[3-[[1-(4-bromo-3,5-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate is sourced from PubChem (CID 53308254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).