2-methoxyethyl N-[3-[[1-(3-chloro-5-fluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate

C21H19ClFN3O4 — CID 70871668

IUPAC2-methoxyethyl N-[3-[[1-(3-chloro-5-fluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate
SMILESCOCCOC(=O)Nc1cccc(Cc2nn(-c3cc(F)cc(Cl)c3)ccc2=O)c1
InChIInChI=1S/C21H19ClFN3O4/c1-29-7-8-30-21(28)24-17-4-2-3-14(9-17)10-19-20(27)5-6-26(25-19)18-12-15(22)11-16(23)13-18/h2-6,9,11-13H,7-8,10H2,1H3,(H,24,28)
InChIKeyIWROKLKBPHGYOV-UHFFFAOYSA-N
MW431.85 g/mol
LogP3.81
Rot. Bonds7

About 2-methoxyethyl N-[3-[[1-(3-chloro-5-fluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate

2-methoxyethyl N-[3-[[1-(3-chloro-5-fluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate (PubChem CID 70871668) has the molecular formula C21H19ClFN3O4 and a molecular weight of 431.85 g/mol. Its IUPAC name is 2-methoxyethyl N-[3-[[1-(3-chloro-5-fluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate.

Molecular Properties

Compound Name2-methoxyethyl N-[3-[[1-(3-chloro-5-fluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate
PubChem CID70871668
Molecular FormulaC21H19ClFN3O4
Molecular Weight431.85 g/mol
Exact Mass431.10
IUPAC Name2-methoxyethyl N-[3-[[1-(3-chloro-5-fluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate
SMILESCOCCOC(=O)Nc1cccc(Cc2nn(-c3cc(F)cc(Cl)c3)ccc2=O)c1
InChIInChI=1S/C21H19ClFN3O4/c1-29-7-8-30-21(28)24-17-4-2-3-14(9-17)10-19-20(27)5-6-26(25-19)18-12-15(22)11-16(23)13-18/h2-6,9,11-13H,7-8,10H2,1H3,(H,24,28)
InChIKeyIWROKLKBPHGYOV-UHFFFAOYSA-N
XLogP3.81
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.85
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl N-[3-[[1-(3,5-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate
CID 70912240
[3-(dimethylamino)-3-oxopropyl] N-[3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamate
CID 70871665
propyl N-[3-[(4-oxo-1-pyridin-3-ylpyridazin-3-yl)methyl]phenyl]carbamate
CID 53307115
2-(2-oxopyrrolidin-1-yl)ethyl N-[3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamate
CID 70871607
cyclohexylmethyl N-[3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamate
CID 70905805
2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate
CID 70871546
2-cyclohexyloxyethyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate
CID 67341025
3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate
CID 70871641
1-(3-chloro-5-fluorophenyl)-3-(hydroxymethyl)pyridazin-4-one
CID 91664547
3-[(3-aminophenyl)methyl]-1-(3,5-difluorophenyl)pyridazin-4-one
CID 89051302
2-morpholin-4-ylethyl N-[3-[[1-(3-cyanophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate
CID 70871446
tert-butyl N-[3-[[1-(4-cyanophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate
CID 70912184

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl N-[3-[[1-(3-chloro-5-fluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate?
The IUPAC name of 2-methoxyethyl N-[3-[[1-(3-chloro-5-fluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate (CID 70871668) is 2-methoxyethyl N-[3-[[1-(3-chloro-5-fluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate.
What is the SMILES notation for 2-methoxyethyl N-[3-[[1-(3-chloro-5-fluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate?
The canonical SMILES for 2-methoxyethyl N-[3-[[1-(3-chloro-5-fluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate is COCCOC(=O)Nc1cccc(Cc2nn(-c3cc(F)cc(Cl)c3)ccc2=O)c1.
What is the InChIKey of 2-methoxyethyl N-[3-[[1-(3-chloro-5-fluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate?
The InChIKey is IWROKLKBPHGYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN3O4/c1-29-7-8-30-21(28)24-17-4-2-3-14(9-17)10-19-20(27)5-6-26(25-19)18-12-15(22)11-16(23)13-18/h2-6,9,11-13H,7-8,10H2,1H3,(H,24,28).
What are the key properties of 2-methoxyethyl N-[3-[[1-(3-chloro-5-fluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate?
2-methoxyethyl N-[3-[[1-(3-chloro-5-fluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate has a molecular weight of 431.85 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl N-[3-[[1-(3-chloro-5-fluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate is sourced from PubChem (CID 70871668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).